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

C59H66N8O6 — CID 169157515

About N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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 169157515) has the molecular formula C59H66N8O6 and a molecular weight of 983.23 g/mol. Its IUPAC name is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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: 169157515
• Molecular Formula: C59H66N8O6
• Molecular Weight: 983.23 g/mol
• Exact Mass: 982.51
• IUPAC Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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(OCCC5CCOCC5)nc3)CC4)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
• InChI: InChI=1S/C59H66N8O6/c1-39-51(59(71)67(47-13-15-50(68)16-14-47)54-32-48(34-60)62(3)40(54)2)33-55(63(39)4)52-30-44-18-24-65(57(69)28-42-12-17-56(61-35-42)73-27-21-41-19-25-72-26-20-41)36-46(44)31-53(52)58(70)66-37-45-11-7-6-10-43(45)29-49(66)38-64-22-8-5-9-23-64/h6-7,10-17,30-33,35,41,49,68H,5,8-9,18-29,36-38H2,1-4H3
• InChIKey: HRWKCYNBSBLIEG-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 149.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.23
LogP ≤ 5	8.97
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-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (CID 169157515) is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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(OCCC5CCOCC5)nc3)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-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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 HRWKCYNBSBLIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N8O6/c1-39-51(59(71)67(47-13-15-50(68)16-14-47)54-32-48(34-60)62(3)40(54)2)33-55(63(39)4)52-30-44-18-24-65(57(69)28-42-12-17-56(61-35-42)73-27-21-41-19-25-72-26-20-41)36-46(44)31-53(52)58(70)66-37-45-11-7-6-10-43(45)29-49(66)38-64-22-8-5-9-23-64/h6-7,10-17,30-33,35,41,49,68H,5,8-9,18-29,36-38H2,1-4H3.

What are the key properties of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[2-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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 983.23 g/mol, XLogP of 8.97, 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-[6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]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 169157515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).