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

C29H41N3O6 — CID 92653880

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

(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92653880) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 92653880
• Molecular Formula: C29H41N3O6
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CCCN(CCC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H41N3O6/c1-8-13-32(14-9-2)15-12-30-28(33)26-20-17-24(37-6)25(38-7)18-21(20)29(34)31(3)27(26)19-10-11-22(35-4)23(16-19)36-5/h10-11,16-18,26-27H,8-9,12-15H2,1-7H3,(H,30,33)/t26-,27+/m0/s1
• InChIKey: UVOVETBHQAIKEU-RRPNLBNLSA-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,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92653880) is (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCCN(CCC)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,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is UVOVETBHQAIKEU-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-8-13-32(14-9-2)15-12-30-28(33)26-20-17-24(37-6)25(38-7)18-21(20)29(34)31(3)27(26)19-10-11-22(35-4)23(16-19)36-5/h10-11,16-18,26-27H,8-9,12-15H2,1-7H3,(H,30,33)/t26-,27+/m0/s1.

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

(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-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,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92653880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).