N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide

C40H40N6O3 — CID 169157496

About N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide (PubChem CID 169157496) has the molecular formula C40H40N6O3 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide
• PubChem CID: 169157496
• Molecular Formula: C40H40N6O3
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.32
• IUPAC Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide
• SMILES: Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3C)CNCC4)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
• InChI: InChI=1S/C40H40N6O3/c1-24-16-27-8-6-7-9-29(27)23-45(24)39(48)36-18-30-22-42-15-14-28(30)17-35(36)38-20-34(25(2)44(38)5)40(49)46(31-10-12-33(47)13-11-31)37-19-32(21-41)43(4)26(37)3/h6-13,17-20,24,42,47H,14-16,22-23H2,1-5H3/t24-/m1/s1
• InChIKey: XUTHLCLMKXEUPE-XMMPIXPASA-N
• XLogP: 6.44
• TPSA: 106.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide?

The IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide (CID 169157496) is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-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-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide?

The canonical SMILES for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide is Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3C)CNCC4)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-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide?

The InChIKey is XUTHLCLMKXEUPE-XMMPIXPASA-N. The full InChI is InChI=1S/C40H40N6O3/c1-24-16-27-8-6-7-9-29(27)23-45(24)39(48)36-18-30-22-42-15-14-28(30)17-35(36)38-20-34(25(2)44(38)5)40(49)46(31-10-12-33(47)13-11-31)37-19-32(21-41)43(4)26(37)3/h6-13,17-20,24,42,47H,14-16,22-23H2,1-5H3/t24-/m1/s1.

What are the key properties of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide?

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide has a molecular weight of 652.80 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 169157496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).