N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyrrol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]pyrrole-3-carboxamide

C39H39N5O4 — CID 121453673

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

N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyrrol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]pyrrole-3-carboxamide (PubChem CID 121453673) has the molecular formula C39H39N5O4 and a molecular weight of 641.77 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyrrol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyrrol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]pyrrole-3-carboxamide
• PubChem CID: 121453673
• Molecular Formula: C39H39N5O4
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.30
• IUPAC Name: N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyrrol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cn2cccc2)C3)n1C
• InChI: InChI=1S/C39H39N5O4/c1-25-17-27-9-5-6-10-28(27)23-44(25)39(48)35-19-30-22-43(37(46)24-42-15-7-8-16-42)21-29(30)18-34(35)36-20-33(26(2)40(36)3)38(47)41(4)31-11-13-32(45)14-12-31/h5-16,18-20,25,45H,17,21-24H2,1-4H3/t25-/m1/s1
• InChIKey: JYEHMDDMNNLNRP-RUZDIDTESA-N
• XLogP: 5.91
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyrrol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]pyrrole-3-carboxamide (CID 121453673) is N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyrrol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]pyrrole-3-carboxamide.

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

The canonical SMILES for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyrrol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]pyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cn2cccc2)C3)n1C.

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

The InChIKey is JYEHMDDMNNLNRP-RUZDIDTESA-N. The full InChI is InChI=1S/C39H39N5O4/c1-25-17-27-9-5-6-10-28(27)23-44(25)39(48)35-19-30-22-43(37(46)24-42-15-7-8-16-42)21-29(30)18-34(35)36-20-33(26(2)40(36)3)38(47)41(4)31-11-13-32(45)14-12-31/h5-16,18-20,25,45H,17,21-24H2,1-4H3/t25-/m1/s1.

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

N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyrrol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]pyrrole-3-carboxamide has a molecular weight of 641.77 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyrrol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 121453673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).