6ZT

(4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one

Created: 2016-08-03
Last modified:  2016-09-07

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count1
Bond Count79
Aromatic Bond Count23
2D diagram of 6ZT
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Chemical Component Summary

Name(4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one
Systematic Name (OpenEye OEToolkits)(4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one
FormulaC32 H34 Cl2 N4 O3
Molecular Weight593.543
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccccc1n2nc3C(=O)N([CH](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C
SMILESOpenEye OEToolkits2.0.5Cc1cc(ccc1C2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(ccc5OCCN(C)C)Cl)Cl
Canonical SMILESCACTVS3.385 COc1ccccc1n2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C
Canonical SMILESOpenEye OEToolkits2.0.5 Cc1cc(ccc1[C@H]2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(ccc5OCCN(C)C)Cl)Cl
InChIInChI1.03 InChI=1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)24-9-7-8-10-26(24)40-6)32(39)37(31(28)23-13-11-21(33)17-20(23)3)25-18-22(34)12-14-27(25)41-16-15-36(4)5/h7-14,17-19,31H,15-16H2,1-6H3/t31-/m0/s1
InChIKeyInChI1.03 YBMQYNARIZUNIO-HKBQPEDESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3691739
PubChem 71565460
ChEMBL CHEMBL3691739