3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide

C42H44N8O5 — CID 170204471

About 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide

3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide (PubChem CID 170204471) has the molecular formula C42H44N8O5 and a molecular weight of 740.87 g/mol. Its IUPAC name is 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide.

Molecular Properties

• Compound Name: 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide
• PubChem CID: 170204471
• Molecular Formula: C42H44N8O5
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.34
• IUPAC Name: 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide
• SMILES: Cc1c(C(=O)N(Cc2ccccc2N)c2ccc3cn[nH]c3c2)cc(-c2cc([NH+]([O-])O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
• InChI: InChI=1S/C42H44N8O5/c1-27-36(42(52)48(25-31-9-5-6-10-38(31)43)32-12-11-29-23-44-45-39(29)21-32)22-40(46(27)2)37-20-33(50(53)54)13-14-35(37)41(51)49-24-30-8-4-3-7-28(30)19-34(49)26-47-15-17-55-18-16-47/h3-14,20-23,34,50,53H,15-19,24-26,43H2,1-2H3,(H,44,45)/t34-/m0/s1
• InChIKey: XBKVKNAPNPVLQT-UMSFTDKQSA-N
• XLogP: 4.61
• TPSA: 160.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide?

The IUPAC name of 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide (CID 170204471) is 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide.

What is the SMILES notation for 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide?

The canonical SMILES for 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide is Cc1c(C(=O)N(Cc2ccccc2N)c2ccc3cn[nH]c3c2)cc(-c2cc([NH+]([O-])O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.

What is the InChIKey of 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide?

The InChIKey is XBKVKNAPNPVLQT-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H44N8O5/c1-27-36(42(52)48(25-31-9-5-6-10-38(31)43)32-12-11-29-23-44-45-39(29)21-32)22-40(46(27)2)37-20-33(50(53)54)13-14-35(37)41(51)49-24-30-8-4-3-7-28(30)19-34(49)26-47-15-17-55-18-16-47/h3-14,20-23,34,50,53H,15-19,24-26,43H2,1-2H3,(H,44,45)/t34-/m0/s1.

What are the key properties of 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide?

3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide has a molecular weight of 740.87 g/mol, XLogP of 4.61, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-aminophenyl)methyl-(1H-indazol-6-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-N-hydroxy-4-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzeneamine oxide is sourced from PubChem (CID 170204471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).