A1H8G

ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate

Created: 2024-04-16
Last modified:  2024-06-05

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count2
Bond Count78
Aromatic Bond Count12
2D diagram of A1H8G
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Chemical Component Summary

Nameethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
Systematic Name (OpenEye OEToolkits)ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
FormulaC30 H36 N4 O5
Molecular Weight532.631
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCOC(=O)C1=C(OC)N=C2[CH](CCCN2C1=O)N([CH](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C
SMILESOpenEye OEToolkits2.0.7CCOC(=O)C1=C(N=C2C(CCCN2C1=O)N(C(C)c3ccccc3)C(=O)Nc4ccccc4C(C)C)OC
Canonical SMILESCACTVS3.385 CCOC(=O)C1=C(OC)N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCOC(=O)C1=C(N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C)OC
InChIInChI1.06 InChI=1S/C30H36N4O5/c1-6-39-29(36)25-27(38-5)32-26-24(17-12-18-33(26)28(25)35)34(20(4)21-13-8-7-9-14-21)30(37)31-23-16-11-10-15-22(23)19(2)3/h7-11,13-16,19-20,24H,6,12,17-18H2,1-5H3,(H,31,37)
InChIKeyInChI1.06 MLCVKHFILIDRCO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171393609