2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide

C47H52N6O3 — CID 175232684

About 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide

2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide (PubChem CID 175232684) has the molecular formula C47H52N6O3 and a molecular weight of 748.97 g/mol. Its IUPAC name is 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide.

Molecular Properties

• Compound Name: 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide
• PubChem CID: 175232684
• Molecular Formula: C47H52N6O3
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.41
• IUPAC Name: 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide
• SMILES: Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(N4CCN(C)CC4)cc2)CC3)n(C(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C47H52N6O3/c1-31-25-36-11-9-10-12-38(36)30-52(31)46(55)43-28-39-29-51(44(54)26-35-15-17-41(18-16-35)50-23-21-49(5)22-24-50)20-19-37(39)27-42(43)45-33(3)32(2)34(4)53(45)47(56)48-40-13-7-6-8-14-40/h6-18,27-28,31H,19-26,29-30H2,1-5H3,(H,48,56)/t31-/m1/s1
• InChIKey: ZPZLFZMMBXWHFJ-WJOKGBTCSA-N
• XLogP: 7.63
• TPSA: 81.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide?

The IUPAC name of 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide (CID 175232684) is 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide.

What is the SMILES notation for 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide?

The canonical SMILES for 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide is Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(N4CCN(C)CC4)cc2)CC3)n(C(=O)Nc2ccccc2)c1C.

What is the InChIKey of 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide?

The InChIKey is ZPZLFZMMBXWHFJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C47H52N6O3/c1-31-25-36-11-9-10-12-38(36)30-52(31)46(55)43-28-39-29-51(44(54)26-35-15-17-41(18-16-35)50-23-21-49(5)22-24-50)20-19-37(39)27-42(43)45-33(3)32(2)34(4)53(45)47(56)48-40-13-7-6-8-14-40/h6-18,27-28,31H,19-26,29-30H2,1-5H3,(H,48,56)/t31-/m1/s1.

What are the key properties of 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide?

2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide has a molecular weight of 748.97 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide is sourced from PubChem (CID 175232684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).