6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C44H45N5O5 — CID 175232509

About 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175232509) has the molecular formula C44H45N5O5 and a molecular weight of 723.87 g/mol. Its IUPAC name is 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 175232509
• Molecular Formula: C44H45N5O5
• Molecular Weight: 723.87 g/mol
• Exact Mass: 723.34
• IUPAC Name: 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: Cc1c(C(=O)N(c2ccccc2)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)O)CC3)n1C
• InChI: InChI=1S/C44H45N5O5/c1-30-38(43(51)49(35-13-5-3-6-14-35)36-15-7-4-8-16-36)26-41(45(30)2)39-24-32-17-18-47(44(52)53)27-34(32)25-40(39)42(50)48-28-33-12-10-9-11-31(33)23-37(48)29-46-19-21-54-22-20-46/h3-16,24-26,37H,17-23,27-29H2,1-2H3,(H,52,53)/t37-/m0/s1
• InChIKey: QYLUFTQCOLUGTO-QNGWXLTQSA-N
• XLogP: 6.91
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.87
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175232509) is 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1c(C(=O)N(c2ccccc2)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)O)CC3)n1C.

What is the InChIKey of 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is QYLUFTQCOLUGTO-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H45N5O5/c1-30-38(43(51)49(35-13-5-3-6-14-35)36-15-7-4-8-16-36)26-41(45(30)2)39-24-32-17-18-47(44(52)53)27-34(32)25-40(39)42(50)48-28-33-12-10-9-11-31(33)23-37(48)29-46-19-21-54-22-20-46/h3-16,24-26,37H,17-23,27-29H2,1-2H3,(H,52,53)/t37-/m0/s1.

What are the key properties of 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 723.87 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175232509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).