N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide

C36H34N4O4 — CID 112500234

About N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide

N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide (PubChem CID 112500234) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
• PubChem CID: 112500234
• Molecular Formula: C36H34N4O4
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.26
• IUPAC Name: N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
• SMILES: COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(c3ccncc3)c3ccc(O)cc3)c(C)n2C)c1
• InChI: InChI=1S/C36H34N4O4/c1-23-19-25-7-5-6-8-26(25)22-39(23)35(42)31-14-13-30(44-4)20-33(31)34-21-32(24(2)38(34)3)36(43)40(28-15-17-37-18-16-28)27-9-11-29(41)12-10-27/h5-18,20-21,23,41H,19,22H2,1-4H3/t23-/m1/s1
• InChIKey: KGUHSTCARNSMDE-HSZRJFAPSA-N
• XLogP: 6.68
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?

The IUPAC name of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide (CID 112500234) is N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide.

What is the SMILES notation for N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?

The canonical SMILES for N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide is COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(c3ccncc3)c3ccc(O)cc3)c(C)n2C)c1.

What is the InChIKey of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?

The InChIKey is KGUHSTCARNSMDE-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H34N4O4/c1-23-19-25-7-5-6-8-26(25)22-39(23)35(42)31-14-13-30(44-4)20-33(31)34-21-32(24(2)38(34)3)36(43)40(28-15-17-37-18-16-28)27-9-11-29(41)12-10-27/h5-18,20-21,23,41H,19,22H2,1-4H3/t23-/m1/s1.

What are the key properties of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?

N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide is sourced from PubChem (CID 112500234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).