6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid

C47H49N7O6 — CID 135373393

About 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid

6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid (PubChem CID 135373393) has the molecular formula C47H49N7O6 and a molecular weight of 807.95 g/mol. Its IUPAC name is 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid
• PubChem CID: 135373393
• Molecular Formula: C47H49N7O6
• Molecular Weight: 807.95 g/mol
• Exact Mass: 807.37
• IUPAC Name: 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid
• SMILES: Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)C(C)(c2ccnc4[nH]ccc24)N(C(=O)O)CC3)n1C
• InChI: InChI=1S/C47H49N7O6/c1-29-37(44(56)51(4)33-9-11-35(55)12-10-33)26-42(50(29)3)38-24-31-15-18-54(46(58)59)47(2,40-14-17-49-43-36(40)13-16-48-43)41(31)25-39(38)45(57)53-27-32-8-6-5-7-30(32)23-34(53)28-52-19-21-60-22-20-52/h5-14,16-17,24-26,34,55H,15,18-23,27-28H2,1-4H3,(H,48,49)(H,58,59)/t34-,47?/m0/s1
• InChIKey: FNWHWIUIKABIFS-NCYMHMCXSA-N
• XLogP: 6.56
• TPSA: 147.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.95
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid?

The IUPAC name of 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid (CID 135373393) is 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid.

What is the SMILES notation for 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid?

The canonical SMILES for 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)C(C)(c2ccnc4[nH]ccc24)N(C(=O)O)CC3)n1C.

What is the InChIKey of 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid?

The InChIKey is FNWHWIUIKABIFS-NCYMHMCXSA-N. The full InChI is InChI=1S/C47H49N7O6/c1-29-37(44(56)51(4)33-9-11-35(55)12-10-33)26-42(50(29)3)38-24-31-15-18-54(46(58)59)47(2,40-14-17-49-43-36(40)13-16-48-43)41(31)25-39(38)45(57)53-27-32-8-6-5-7-30(32)23-34(53)28-52-19-21-60-22-20-52/h5-14,16-17,24-26,34,55H,15,18-23,27-28H2,1-4H3,(H,48,49)(H,58,59)/t34-,47?/m0/s1.

What are the key properties of 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid?

6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid has a molecular weight of 807.95 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid is sourced from PubChem (CID 135373393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).