(1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C47H50N2O6 — CID 59966310

About (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 59966310) has the molecular formula C47H50N2O6 and a molecular weight of 738.93 g/mol. Its IUPAC name is (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 59966310
• Molecular Formula: C47H50N2O6
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.37
• IUPAC Name: (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: COc1cc(C(=O)C(=O)N2[C@H](C(=O)NC(CCCc3ccccc3)CCCc3ccccc3)Cc3ccccc3[C@@H]2Cc2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C47H50N2O6/c1-53-42-31-37(32-43(54-2)45(42)55-3)44(50)47(52)49-40(29-35-21-11-6-12-22-35)39-28-14-13-25-36(39)30-41(49)46(51)48-38(26-15-23-33-17-7-4-8-18-33)27-16-24-34-19-9-5-10-20-34/h4-14,17-22,25,28,31-32,38,40-41H,15-16,23-24,26-27,29-30H2,1-3H3,(H,48,51)/t40-,41-/m0/s1
• InChIKey: FKIWNQINKCRYJV-YATWDLPUSA-N
• XLogP: 8.16
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 59966310) is (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc(C(=O)C(=O)N2[C@H](C(=O)NC(CCCc3ccccc3)CCCc3ccccc3)Cc3ccccc3[C@@H]2Cc2ccccc2)cc(OC)c1OC.

What is the InChIKey of (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is FKIWNQINKCRYJV-YATWDLPUSA-N. The full InChI is InChI=1S/C47H50N2O6/c1-53-42-31-37(32-43(54-2)45(42)55-3)44(50)47(52)49-40(29-35-21-11-6-12-22-35)39-28-14-13-25-36(39)30-41(49)46(51)48-38(26-15-23-33-17-7-4-8-18-33)27-16-24-34-19-9-5-10-20-34/h4-14,17-22,25,28,31-32,38,40-41H,15-16,23-24,26-27,29-30H2,1-3H3,(H,48,51)/t40-,41-/m0/s1.

What are the key properties of (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 738.93 g/mol, XLogP of 8.16, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59966310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).