2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

C31H32ClN5O4 — CID 163828977

About 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (PubChem CID 163828977) has the molecular formula C31H32ClN5O4 and a molecular weight of 574.08 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
• PubChem CID: 163828977
• Molecular Formula: C31H32ClN5O4
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.21
• IUPAC Name: 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
• SMILES: O=C1c2cc3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3cc2C(=O)N1CCCC1CCCCC1
• InChI: InChI=1S/C31H32ClN5O4/c32-20-10-4-9-19(14-20)26(38)17-34-23-11-12-33-29(39)27(23)28-35-24-15-21-22(16-25(24)36-28)31(41)37(30(21)40)13-5-8-18-6-2-1-3-7-18/h4,9-12,14-16,18,26,38H,1-3,5-8,13,17H2,(H,35,36)(H2,33,34,39)/t26-/m1/s1
• InChIKey: OCAGBILCBJKQNM-AREMUKBSSA-N
• XLogP: 5.67
• TPSA: 131.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?

The IUPAC name of 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (CID 163828977) is 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.

What is the SMILES notation for 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?

The canonical SMILES for 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is O=C1c2cc3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3cc2C(=O)N1CCCC1CCCCC1.

What is the InChIKey of 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?

The InChIKey is OCAGBILCBJKQNM-AREMUKBSSA-N. The full InChI is InChI=1S/C31H32ClN5O4/c32-20-10-4-9-19(14-20)26(38)17-34-23-11-12-33-29(39)27(23)28-35-24-15-21-22(16-25(24)36-28)31(41)37(30(21)40)13-5-8-18-6-2-1-3-7-18/h4,9-12,14-16,18,26,38H,1-3,5-8,13,17H2,(H,35,36)(H2,33,34,39)/t26-/m1/s1.

What are the key properties of 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?

2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione has a molecular weight of 574.08 g/mol, XLogP of 5.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-cyclohexylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is sourced from PubChem (CID 163828977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).