(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H30N2O6S — CID 1187292

About (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 1187292) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 1187292
• Molecular Formula: C27H30N2O6S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.18
• IUPAC Name: (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C27H30N2O6S/c1-33-22-9-11-23(12-10-22)36(31,32)29-18-21-7-5-4-6-20(21)17-24(29)27(30)28-15-14-19-8-13-25(34-2)26(16-19)35-3/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,28,30)/t24-/m1/s1
• InChIKey: MMYOJTWRMJXBED-XMMPIXPASA-N
• XLogP: 3.19
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 1187292) is (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is MMYOJTWRMJXBED-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-33-22-9-11-23(12-10-22)36(31,32)29-18-21-7-5-4-6-20(21)17-24(29)27(30)28-15-14-19-8-13-25(34-2)26(16-19)35-3/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,28,30)/t24-/m1/s1.

What are the key properties of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 510.61 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 1187292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).