5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide

C60H65FN8O5 — CID 169157720

About 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide

5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (PubChem CID 169157720) has the molecular formula C60H65FN8O5 and a molecular weight of 997.23 g/mol. Its IUPAC name is 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
• PubChem CID: 169157720
• Molecular Formula: C60H65FN8O5
• Molecular Weight: 997.23 g/mol
• Exact Mass: 996.51
• IUPAC Name: 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
• SMILES: Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCC5(CC5)C3)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3F)CC4)n(C)c2C)c2ccccc2)cc(C#N)n1C
• InChI: InChI=1S/C60H65FN8O5/c1-40-51(59(72)69(47-12-6-5-7-13-47)55-32-48(35-62)63(3)41(55)2)34-56(64(40)4)52-29-43-16-20-67(57(70)31-44-14-15-50(33-54(44)61)74-27-24-65-22-25-73-26-23-65)36-46(43)30-53(52)58(71)68-37-45-11-9-8-10-42(45)28-49(68)38-66-21-19-60(39-66)17-18-60/h5-15,29-30,32-34,49H,16-28,31,36-39H2,1-4H3
• InChIKey: CQYALMTVGMHBCG-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 119.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.23
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?

The IUPAC name of 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (CID 169157720) is 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?

The canonical SMILES for 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCC5(CC5)C3)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3F)CC4)n(C)c2C)c2ccccc2)cc(C#N)n1C.

What is the InChIKey of 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?

The InChIKey is CQYALMTVGMHBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65FN8O5/c1-40-51(59(72)69(47-12-6-5-7-13-47)55-32-48(35-62)63(3)41(55)2)34-56(64(40)4)52-29-43-16-20-67(57(70)31-44-14-15-50(33-54(44)61)74-27-24-65-22-25-73-26-23-65)36-46(43)30-53(52)58(71)68-37-45-11-9-8-10-42(45)28-49(68)38-66-21-19-60(39-66)17-18-60/h5-15,29-30,32-34,49H,16-28,31,36-39H2,1-4H3.

What are the key properties of 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?

5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 997.23 g/mol, XLogP of 8.53, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[3-(5-azaspiro[2.4]heptan-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 169157720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).