N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C50H46N6O5 — CID 121453389

About N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 121453389) has the molecular formula C50H46N6O5 and a molecular weight of 810.96 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
• PubChem CID: 121453389
• Molecular Formula: C50H46N6O5
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.35
• IUPAC Name: N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
• SMILES: C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3cnc4c(ccn4C)c3)c3n1CCCC3)CN(C(=O)COc1ccccc1)C2
• InChI: InChI=1S/C50H46N6O5/c1-32-22-33-10-6-7-11-35(33)30-55(32)49(59)43-25-37-29-53(47(58)31-61-41-12-4-3-5-13-41)28-36(37)24-42(43)46-26-44(45-14-8-9-20-54(45)46)50(60)56(38-15-17-40(57)18-16-38)39-23-34-19-21-52(2)48(34)51-27-39/h3-7,10-13,15-19,21,23-27,32,57H,8-9,14,20,22,28-31H2,1-2H3/t32-/m1/s1
• InChIKey: MELRYGPSWUDTMA-JGCGQSQUSA-N
• XLogP: 8.57
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The IUPAC name of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 121453389) is N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

What is the SMILES notation for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The canonical SMILES for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3cnc4c(ccn4C)c3)c3n1CCCC3)CN(C(=O)COc1ccccc1)C2.

What is the InChIKey of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The InChIKey is MELRYGPSWUDTMA-JGCGQSQUSA-N. The full InChI is InChI=1S/C50H46N6O5/c1-32-22-33-10-6-7-11-35(33)30-55(32)49(59)43-25-37-29-53(47(58)31-61-41-12-4-3-5-13-41)28-36(37)24-42(43)46-26-44(45-14-8-9-20-54(45)46)50(60)56(38-15-17-40(57)18-16-38)39-23-34-19-21-52(2)48(34)51-27-39/h3-7,10-13,15-19,21,23-27,32,57H,8-9,14,20,22,28-31H2,1-2H3/t32-/m1/s1.

What are the key properties of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?

N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 810.96 g/mol, XLogP of 8.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 121453389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).