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

C37H33N3O5 — CID 112500257

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

N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide (PubChem CID 112500257) has the molecular formula C37H33N3O5 and a molecular weight of 599.69 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide
• PubChem CID: 112500257
• Molecular Formula: C37H33N3O5
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.24
• IUPAC Name: N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1C
• InChI: InChI=1S/C37H33N3O5/c1-23-17-25-9-7-8-10-26(25)21-39(23)36(42)32-20-35-34(44-22-45-35)19-31(32)33-18-30(24(2)38(33)3)37(43)40(27-11-5-4-6-12-27)28-13-15-29(41)16-14-28/h4-16,18-20,23,41H,17,21-22H2,1-3H3/t23-/m1/s1
• InChIKey: WVSYFWQIYKULMK-HSZRJFAPSA-N
• XLogP: 7.00
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide (CID 112500257) is N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide.

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

The canonical SMILES for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1C.

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

The InChIKey is WVSYFWQIYKULMK-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H33N3O5/c1-23-17-25-9-7-8-10-26(25)21-39(23)36(42)32-20-35-34(44-22-45-35)19-31(32)33-18-30(24(2)38(33)3)37(43)40(27-11-5-4-6-12-27)28-13-15-29(41)16-14-28/h4-16,18-20,23,41H,17,21-22H2,1-3H3/t23-/m1/s1.

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

N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 112500257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).