1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide

C43H54N4O3 — CID 175232521

About 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide

1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide (PubChem CID 175232521) has the molecular formula C43H54N4O3 and a molecular weight of 674.93 g/mol. Its IUPAC name is 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide.

Molecular Properties

• Compound Name: 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide
• PubChem CID: 175232521
• Molecular Formula: C43H54N4O3
• Molecular Weight: 674.93 g/mol
• Exact Mass: 674.42
• IUPAC Name: 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide
• SMILES: CCCCc1c(CCCC)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C.NC=O
• InChI: InChI=1S/C42H51N3O2.CH3NO/c1-6-8-19-36-30(4)43(5)41(37(36)20-9-7-2)38-25-33-21-22-44(40(46)24-31-15-11-10-12-16-31)27-35(33)26-39(38)42(47)45-28-34-18-14-13-17-32(34)23-29(45)3;2-1-3/h10-18,25-26,29H,6-9,19-24,27-28H2,1-5H3;1H,(H2,2,3)/t29-;/m1./s1
• InChIKey: XEXVENAAUBPEPE-XXIQNXCHSA-N
• XLogP: 7.50
• TPSA: 88.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.93
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide?

The IUPAC name of 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide (CID 175232521) is 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide.

What is the SMILES notation for 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide?

The canonical SMILES for 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide is CCCCc1c(CCCC)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2)CC3)n(C)c1C.NC=O.

What is the InChIKey of 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide?

The InChIKey is XEXVENAAUBPEPE-XXIQNXCHSA-N. The full InChI is InChI=1S/C42H51N3O2.CH3NO/c1-6-8-19-36-30(4)43(5)41(37(36)20-9-7-2)38-25-33-21-22-44(40(46)24-31-15-11-10-12-16-31)27-35(33)26-39(38)42(47)45-28-34-18-14-13-17-32(34)23-29(45)3;2-1-3/h10-18,25-26,29H,6-9,19-24,27-28H2,1-5H3;1H,(H2,2,3)/t29-;/m1./s1.

What are the key properties of 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide?

1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide has a molecular weight of 674.93 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide is sourced from PubChem (CID 175232521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).