N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide

C60H68N8O7 — CID 169157048

About N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 169157048) has the molecular formula C60H68N8O7 and a molecular weight of 1013.25 g/mol. Its IUPAC name is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 169157048
• Molecular Formula: C60H68N8O7
• Molecular Weight: 1013.25 g/mol
• Exact Mass: 1012.52
• IUPAC Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide
• SMILES: COc1cc(OCCN2CCOCC2)ccc1CC(=O)N1CCc2cc(-c3cc(C(=O)N(c4ccc(O)cc4)c4cc(C#N)n(C)c4C)c(C)n3C)c(C(=O)N3Cc4ccccc4C[C@H]3CN3CCCCC3)cc2C1
• InChI: InChI=1S/C60H68N8O7/c1-40-52(60(72)68(47-14-16-50(69)17-15-47)55-33-48(36-61)62(3)41(55)2)35-56(63(40)4)53-30-43-19-22-66(58(70)32-44-13-18-51(34-57(44)73-5)75-28-25-64-23-26-74-27-24-64)37-46(43)31-54(53)59(71)67-38-45-12-8-7-11-42(45)29-49(67)39-65-20-9-6-10-21-65/h7-8,11-18,30-31,33-35,49,69H,6,9-10,19-29,32,37-39H2,1-5H3/t49-/m0/s1
• InChIKey: ZWEMJULFKJJRMH-GGCSAXROSA-N
• XLogP: 8.10
• TPSA: 148.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.25
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?

The IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide (CID 169157048) is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?

The canonical SMILES for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide is COc1cc(OCCN2CCOCC2)ccc1CC(=O)N1CCc2cc(-c3cc(C(=O)N(c4ccc(O)cc4)c4cc(C#N)n(C)c4C)c(C)n3C)c(C(=O)N3Cc4ccccc4C[C@H]3CN3CCCCC3)cc2C1.

What is the InChIKey of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?

The InChIKey is ZWEMJULFKJJRMH-GGCSAXROSA-N. The full InChI is InChI=1S/C60H68N8O7/c1-40-52(60(72)68(47-14-16-50(69)17-15-47)55-33-48(36-61)62(3)41(55)2)35-56(63(40)4)53-30-43-19-22-66(58(70)32-44-13-18-51(34-57(44)73-5)75-28-25-64-23-26-74-27-24-64)37-46(43)31-54(53)59(71)67-38-45-12-8-7-11-42(45)29-49(67)39-65-20-9-6-10-21-65/h7-8,11-18,30-31,33-35,49,69H,6,9-10,19-29,32,37-39H2,1-5H3/t49-/m0/s1.

What are the key properties of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide?

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 1013.25 g/mol, XLogP of 8.10, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[2-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 169157048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).