(3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H35N3O7 — CID 92653860

About (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92653860) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 92653860
• Molecular Formula: C27H35N3O7
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.25
• IUPAC Name: (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc([C@@H]2[C@H](C(=O)NCCN3CCOCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
• InChI: InChI=1S/C27H35N3O7/c1-29-25(17-6-7-20(33-2)21(14-17)34-3)24(26(31)28-8-9-30-10-12-37-13-11-30)18-15-22(35-4)23(36-5)16-19(18)27(29)32/h6-7,14-16,24-25H,8-13H2,1-5H3,(H,28,31)/t24-,25-/m1/s1
• InChIKey: RKIFXOPFRUNRMP-JWQCQUIFSA-N
• XLogP: 2.08
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92653860) is (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@@H]2[C@H](C(=O)NCCN3CCOCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC.

What is the InChIKey of (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is RKIFXOPFRUNRMP-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-29-25(17-6-7-20(33-2)21(14-17)34-3)24(26(31)28-8-9-30-10-12-37-13-11-30)18-15-22(35-4)23(36-5)16-19(18)27(29)32/h6-7,14-16,24-25H,8-13H2,1-5H3,(H,28,31)/t24-,25-/m1/s1.

What are the key properties of (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92653860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).