5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide

C47H54N6O4 — CID 121453818

About 5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide

5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide (PubChem CID 121453818) has the molecular formula C47H54N6O4 and a molecular weight of 766.99 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
• PubChem CID: 121453818
• Molecular Formula: C47H54N6O4
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.42
• IUPAC Name: 5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2N(C)CCN(C)C)CC3)n1C
• InChI: InChI=1S/C47H54N6O4/c1-31-24-33-12-8-9-14-36(33)30-53(31)47(57)42-26-37-29-52(45(55)27-35-13-10-11-15-43(35)49(5)23-22-48(3)4)21-20-34(37)25-41(42)44-28-40(32(2)50(44)6)46(56)51(7)38-16-18-39(54)19-17-38/h8-19,25-26,28,31,54H,20-24,27,29-30H2,1-7H3/t31-/m1/s1
• InChIKey: MHTOKEQIICCCKC-WJOKGBTCSA-N
• XLogP: 6.69
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide (CID 121453818) is 5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide.

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

The canonical SMILES for 5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2N(C)CCN(C)C)CC3)n1C.

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

The InChIKey is MHTOKEQIICCCKC-WJOKGBTCSA-N. The full InChI is InChI=1S/C47H54N6O4/c1-31-24-33-12-8-9-14-36(33)30-53(31)47(57)42-26-37-29-52(45(55)27-35-13-10-11-15-43(35)49(5)23-22-48(3)4)21-20-34(37)25-41(42)44-28-40(32(2)50(44)6)46(56)51(7)38-16-18-39(54)19-17-38/h8-19,25-26,28,31,54H,20-24,27,29-30H2,1-7H3/t31-/m1/s1.

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

5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide has a molecular weight of 766.99 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 121453818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).