4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide

C30H32N4O3 — CID 145000241

About 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide

4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide (PubChem CID 145000241) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide
• PubChem CID: 145000241
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide
• SMILES: C=C(O)[C@H](c1ccc(C(=O)NC2(C)CC2)cc1)N1Cc2cc(-c3n[nH]c4c3CC(C)(C)C4)ccc2C1=O
• InChI: InChI=1S/C30H32N4O3/c1-17(35)26(18-5-7-19(8-6-18)27(36)31-30(4)11-12-30)34-16-21-13-20(9-10-22(21)28(34)37)25-23-14-29(2,3)15-24(23)32-33-25/h5-10,13,26,35H,1,11-12,14-16H2,2-4H3,(H,31,36)(H,32,33)/t26-/m1/s1
• InChIKey: DXSWBNBUVMIQTG-AREMUKBSSA-N
• XLogP: 5.25
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide?

The IUPAC name of 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide (CID 145000241) is 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide.

What is the SMILES notation for 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide?

The canonical SMILES for 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide is C=C(O)[C@H](c1ccc(C(=O)NC2(C)CC2)cc1)N1Cc2cc(-c3n[nH]c4c3CC(C)(C)C4)ccc2C1=O.

What is the InChIKey of 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide?

The InChIKey is DXSWBNBUVMIQTG-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-17(35)26(18-5-7-19(8-6-18)27(36)31-30(4)11-12-30)34-16-21-13-20(9-10-22(21)28(34)37)25-23-14-29(2,3)15-24(23)32-33-25/h5-10,13,26,35H,1,11-12,14-16H2,2-4H3,(H,31,36)(H,32,33)/t26-/m1/s1.

What are the key properties of 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide?

4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide has a molecular weight of 496.61 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide is sourced from PubChem (CID 145000241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).