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

C48H62N6O3 — CID 121453659

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

N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[3-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (PubChem CID 121453659) has the molecular formula C48H62N6O3 and a molecular weight of 771.06 g/mol. Its IUPAC name is N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[3-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[3-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• PubChem CID: 121453659
• Molecular Formula: C48H62N6O3
• Molecular Weight: 771.06 g/mol
• Exact Mass: 770.49
• IUPAC Name: N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[3-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2cccc(N4CCN(C)CC4)c2)CC3)n(C)c1C
• InChI: InChI=1S/C48H62N6O3/c1-7-9-19-52(20-10-8-2)47(56)42-31-45(50(6)35(42)4)43-29-38-18-21-53(46(55)28-36-14-13-17-41(27-36)51-24-22-49(5)23-25-51)32-40(38)30-44(43)48(57)54-33-39-16-12-11-15-37(39)26-34(54)3/h11-17,27,29-31,34H,7-10,18-26,28,32-33H2,1-6H3/t34-/m1/s1
• InChIKey: UCASCSSWCGQJDJ-UUWRZZSWSA-N
• XLogP: 7.51
• TPSA: 72.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.06
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[3-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (CID 121453659) is N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[3-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[3-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2cccc(N4CCN(C)CC4)c2)CC3)n(C)c1C.

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

The InChIKey is UCASCSSWCGQJDJ-UUWRZZSWSA-N. The full InChI is InChI=1S/C48H62N6O3/c1-7-9-19-52(20-10-8-2)47(56)42-31-45(50(6)35(42)4)43-29-38-18-21-53(46(55)28-36-14-13-17-41(27-36)51-24-22-49(5)23-25-51)32-40(38)30-44(43)48(57)54-33-39-16-12-11-15-37(39)26-34(54)3/h11-17,27,29-31,34H,7-10,18-26,28,32-33H2,1-6H3/t34-/m1/s1.

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

N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[3-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide has a molecular weight of 771.06 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[3-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 121453659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).