N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide

C36H38N4O5 — CID 121362981

About N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide

N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide (PubChem CID 121362981) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide
• PubChem CID: 121362981
• Molecular Formula: C36H38N4O5
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.28
• IUPAC Name: N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)N(c2ccc(O)cc2)C2CCN(C)CC2)cn1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1C)OCO2
• InChI: InChI=1S/C36H38N4O5/c1-23-17-27(35(42)40(28-8-10-30(41)11-9-28)29-12-14-37(3)15-13-29)21-38(23)32-19-34-33(44-22-45-34)18-31(32)36(43)39-20-26-7-5-4-6-25(26)16-24(39)2/h4-11,17-19,21,24,29,41H,12-16,20,22H2,1-3H3/t24-/m1/s1
• InChIKey: WJNDPJQPCADUIE-XMMPIXPASA-N
• XLogP: 5.55
• TPSA: 87.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide (CID 121362981) is N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide?

The canonical SMILES for N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)N(c2ccc(O)cc2)C2CCN(C)CC2)cn1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1C)OCO2.

What is the InChIKey of N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide?

The InChIKey is WJNDPJQPCADUIE-XMMPIXPASA-N. The full InChI is InChI=1S/C36H38N4O5/c1-23-17-27(35(42)40(28-8-10-30(41)11-9-28)29-12-14-37(3)15-13-29)21-38(23)32-19-34-33(44-22-45-34)18-31(32)36(43)39-20-26-7-5-4-6-25(26)16-24(39)2/h4-11,17-19,21,24,29,41H,12-16,20,22H2,1-3H3/t24-/m1/s1.

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

N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide has a molecular weight of 606.72 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 121362981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).