N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide

C56H61N7O6 — CID 169157554

About N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide

N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (PubChem CID 169157554) has the molecular formula C56H61N7O6 and a molecular weight of 928.15 g/mol. Its IUPAC name is N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• PubChem CID: 169157554
• Molecular Formula: C56H61N7O6
• Molecular Weight: 928.15 g/mol
• Exact Mass: 927.47
• IUPAC Name: N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(C(C)C)c2C)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2)CC3)n1C
• InChI: InChI=1S/C56H61N7O6/c1-36(2)62-39(5)52(31-46(62)33-57)63(45-13-15-47(64)16-14-45)56(67)49-32-53(58(6)38(49)4)50-29-42-19-20-60(54(65)28-40-11-17-48(18-12-40)69-26-23-59-21-24-68-25-22-59)34-44(42)30-51(50)55(66)61-35-43-10-8-7-9-41(43)27-37(61)3/h7-18,29-32,36-37,64H,19-28,34-35H2,1-6H3/t37-/m1/s1
• InChIKey: JJSJMELTAQXMCF-DIPNUNPCSA-N
• XLogP: 8.67
• TPSA: 136.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.15
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (CID 169157554) is N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

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

The canonical SMILES for N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(C(C)C)c2C)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2)CC3)n1C.

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

The InChIKey is JJSJMELTAQXMCF-DIPNUNPCSA-N. The full InChI is InChI=1S/C56H61N7O6/c1-36(2)62-39(5)52(31-46(62)33-57)63(45-13-15-47(64)16-14-45)56(67)49-32-53(58(6)38(49)4)50-29-42-19-20-60(54(65)28-40-11-17-48(18-12-40)69-26-23-59-21-24-68-25-22-59)34-44(42)30-51(50)55(66)61-35-43-10-8-7-9-41(43)27-37(61)3/h7-18,29-32,36-37,64H,19-28,34-35H2,1-6H3/t37-/m1/s1.

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

N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide has a molecular weight of 928.15 g/mol, XLogP of 8.67, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-2-methyl-1-propan-2-ylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 169157554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).