(3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H41N3O6 — CID 92653879

About (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92653879) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 92653879
• Molecular Formula: C29H41N3O6
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CCCCN(CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H41N3O6/c1-8-10-14-32(9-2)15-13-30-28(33)26-20-17-24(37-6)25(38-7)18-21(20)29(34)31(3)27(26)19-11-12-22(35-4)23(16-19)36-5/h11-12,16-18,26-27H,8-10,13-15H2,1-7H3,(H,30,33)/t26-,27-/m1/s1
• InChIKey: NICBOWWTHZBNQJ-KAYWLYCHSA-N
• XLogP: 3.87
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92653879) is (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCCCN(CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is NICBOWWTHZBNQJ-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-8-10-14-32(9-2)15-13-30-28(33)26-20-17-24(37-6)25(38-7)18-21(20)29(34)31(3)27(26)19-11-12-22(35-4)23(16-19)36-5/h11-12,16-18,26-27H,8-10,13-15H2,1-7H3,(H,30,33)/t26-,27-/m1/s1.

What are the key properties of (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 527.66 g/mol, XLogP of 3.87, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92653879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).