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

C60H68N8O6 — CID 169157502

About N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-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-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (PubChem CID 169157502) has the molecular formula C60H68N8O6 and a molecular weight of 997.25 g/mol. Its IUPAC name is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-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-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• PubChem CID: 169157502
• Molecular Formula: C60H68N8O6
• Molecular Weight: 997.25 g/mol
• Exact Mass: 996.53
• IUPAC Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-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)N3Cc5ccccc5C[C@H]3CN3CCCCC3)CN(C(=O)Cc3ccc(OCCN5CCO[C@@H](C)C5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
• InChI: InChI=1S/C60H68N8O6/c1-40-36-65(25-27-73-40)26-28-74-52-19-13-43(14-20-52)29-58(70)66-24-21-45-31-54(55(32-47(45)37-66)59(71)67-38-46-12-8-7-11-44(46)30-50(67)39-64-22-9-6-10-23-64)57-34-53(41(2)63(57)5)60(72)68(48-15-17-51(69)18-16-48)56-33-49(35-61)62(4)42(56)3/h7-8,11-20,31-34,40,50,69H,6,9-10,21-30,36-39H2,1-5H3/t40-,50-/m0/s1
• InChIKey: SVCWQWYNSWVDFU-YMUMCLEOSA-N
• XLogP: 8.48
• TPSA: 139.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.25
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-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-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (CID 169157502) is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-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-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-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-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-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)N3Cc5ccccc5C[C@H]3CN3CCCCC3)CN(C(=O)Cc3ccc(OCCN5CCO[C@@H](C)C5)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-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

The InChIKey is SVCWQWYNSWVDFU-YMUMCLEOSA-N. The full InChI is InChI=1S/C60H68N8O6/c1-40-36-65(25-27-73-40)26-28-74-52-19-13-43(14-20-52)29-58(70)66-24-21-45-31-54(55(32-47(45)37-66)59(71)67-38-46-12-8-7-11-44(46)30-50(67)39-64-22-9-6-10-23-64)57-34-53(41(2)63(57)5)60(72)68(48-15-17-51(69)18-16-48)56-33-49(35-61)62(4)42(56)3/h7-8,11-20,31-34,40,50,69H,6,9-10,21-30,36-39H2,1-5H3/t40-,50-/m0/s1.

What are the key properties of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[4-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-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-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-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 997.25 g/mol, XLogP of 8.48, 13 rotatable bonds, 1 hydrogen bond donors, and 11 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-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]phenyl]acetyl]-7-[(3S)-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 169157502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).