acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol

C31H38N4O3 — CID 145000285

About acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol

acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol (PubChem CID 145000285) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol.

Molecular Properties

• Compound Name: acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol
• PubChem CID: 145000285
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol
• SMILES: C#C.CC[C@@H](C)NC(=O)c1ccc(CN2Cc3cc(-c4n[nH]c5c4CC(C)(C)C5)ccc3C2=O)cc1.CO
• InChI: InChI=1S/C28H32N4O2.C2H2.CH4O/c1-5-17(2)29-26(33)19-8-6-18(7-9-19)15-32-16-21-12-20(10-11-22(21)27(32)34)25-23-13-28(3,4)14-24(23)30-31-25;2*1-2/h6-12,17H,5,13-16H2,1-4H3,(H,29,33)(H,30,31);1-2H;2H,1H3/t17-;;/m1../s1
• InChIKey: OQSZLAVCHDBCQU-ZEECNFPPSA-N
• XLogP: 4.74
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol?

The IUPAC name of acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol (CID 145000285) is acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol.

What is the SMILES notation for acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol?

The canonical SMILES for acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol is C#C.CC[C@@H](C)NC(=O)c1ccc(CN2Cc3cc(-c4n[nH]c5c4CC(C)(C)C5)ccc3C2=O)cc1.CO.

What is the InChIKey of acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol?

The InChIKey is OQSZLAVCHDBCQU-ZEECNFPPSA-N. The full InChI is InChI=1S/C28H32N4O2.C2H2.CH4O/c1-5-17(2)29-26(33)19-8-6-18(7-9-19)15-32-16-21-12-20(10-11-22(21)27(32)34)25-23-13-28(3,4)14-24(23)30-31-25;2*1-2/h6-12,17H,5,13-16H2,1-4H3,(H,29,33)(H,30,31);1-2H;2H,1H3/t17-;;/m1../s1.

What are the key properties of acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol?

acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol has a molecular weight of 514.67 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol is sourced from PubChem (CID 145000285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).