N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide

C60H67N7O6 — CID 169157603

About N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (PubChem CID 169157603) has the molecular formula C60H67N7O6 and a molecular weight of 982.24 g/mol. Its IUPAC name is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• PubChem CID: 169157603
• Molecular Formula: C60H67N7O6
• Molecular Weight: 982.24 g/mol
• Exact Mass: 981.52
• IUPAC Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• SMILES: Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCCCC3)CN(C(=O)Cc3ccc(COCC5CCOCC5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
• InChI: InChI=1S/C60H67N7O6/c1-40-53(60(71)67(49-16-18-52(68)19-17-49)56-32-50(34-61)62(3)41(56)2)33-57(63(40)4)54-30-46-20-25-65(58(69)28-42-12-14-43(15-13-42)38-73-39-44-21-26-72-27-22-44)35-48(46)31-55(54)59(70)66-36-47-11-7-6-10-45(47)29-51(66)37-64-23-8-5-9-24-64/h6-7,10-19,30-33,44,51,68H,5,8-9,20-29,35-39H2,1-4H3
• InChIKey: IPEKAFVKTXHUJF-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 136.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.24
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

The IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (CID 169157603) is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

The canonical SMILES for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCCCC3)CN(C(=O)Cc3ccc(COCC5CCOCC5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C.

What is the InChIKey of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

The InChIKey is IPEKAFVKTXHUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67N7O6/c1-40-53(60(71)67(49-16-18-52(68)19-17-49)56-32-50(34-61)62(3)41(56)2)33-57(63(40)4)54-30-46-20-25-65(58(69)28-42-12-14-43(15-13-42)38-73-39-44-21-26-72-27-22-44)35-48(46)31-55(54)59(70)66-36-47-11-7-6-10-45(47)29-51(66)37-64-23-8-5-9-24-64/h6-7,10-19,30-33,44,51,68H,5,8-9,20-29,35-39H2,1-4H3.

What are the key properties of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide has a molecular weight of 982.24 g/mol, XLogP of 9.33, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-(oxan-4-ylmethoxymethyl)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 169157603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).