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

C47H62N6O3 — CID 121453971

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

N,N-dibutyl-5-[2-[2-[3-[2-(dimethylamino)ethylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 121453971) has the molecular formula C47H62N6O3 and a molecular weight of 759.05 g/mol. Its IUPAC name is N,N-dibutyl-5-[2-[2-[3-[2-(dimethylamino)ethylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-5-[2-[2-[3-[2-(dimethylamino)ethylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 121453971
• Molecular Formula: C47H62N6O3
• Molecular Weight: 759.05 g/mol
• Exact Mass: 758.49
• IUPAC Name: N,N-dibutyl-5-[2-[2-[3-[2-(dimethylamino)ethylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2cccc(NCCN(C)C)c2)CC3)n(C)c1C
• InChI: InChI=1S/C47H62N6O3/c1-8-10-21-51(22-11-9-2)46(55)41-30-44(50(7)34(41)4)42-28-37-19-23-52(45(54)27-35-15-14-18-40(26-35)48-20-24-49(5)6)31-39(37)29-43(42)47(56)53-32-38-17-13-12-16-36(38)25-33(53)3/h12-18,26,28-30,33,48H,8-11,19-25,27,31-32H2,1-7H3/t33-/m1/s1
• InChIKey: ALAFDHTYWQSJNT-MGBGTMOVSA-N
• XLogP: 7.73
• TPSA: 81.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.05
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-5-[2-[2-[3-[2-(dimethylamino)ethylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide (CID 121453971) is N,N-dibutyl-5-[2-[2-[3-[2-(dimethylamino)ethylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide.

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

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

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

The InChIKey is ALAFDHTYWQSJNT-MGBGTMOVSA-N. The full InChI is InChI=1S/C47H62N6O3/c1-8-10-21-51(22-11-9-2)46(55)41-30-44(50(7)34(41)4)42-28-37-19-23-52(45(54)27-35-15-14-18-40(26-35)48-20-24-49(5)6)31-39(37)29-43(42)47(56)53-32-38-17-13-12-16-36(38)25-33(53)3/h12-18,26,28-30,33,48H,8-11,19-25,27,31-32H2,1-7H3/t33-/m1/s1.

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

N,N-dibutyl-5-[2-[2-[3-[2-(dimethylamino)ethylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 759.05 g/mol, XLogP of 7.73, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-5-[2-[2-[3-[2-(dimethylamino)ethylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 121453971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).