cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

C26H30N4O — CID 68584519

About cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584519) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

• Compound Name: cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
• PubChem CID: 68584519
• Molecular Formula: C26H30N4O
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.24
• IUPAC Name: cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
• SMILES: C1=CCCC1.Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2ocnc2c1C#N
• InChI: InChI=1S/C21H22N4O.C5H8/c1-14-17(11-22)19-21(26-13-23-19)20(18(14)15-7-5-4-6-8-15)25-10-9-16(12-25)24(2)3;1-2-4-5-3-1/h4-8,13,16H,9-10,12H2,1-3H3;1-2H,3-5H2/t16-;/m0./s1
• InChIKey: HKQWGWDTFYUGTD-NTISSMGPSA-N
• XLogP: 5.54
• TPSA: 56.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The IUPAC name of cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (CID 68584519) is cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.

What is the SMILES notation for cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The canonical SMILES for cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is C1=CCCC1.Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2ocnc2c1C#N.

What is the InChIKey of cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The InChIKey is HKQWGWDTFYUGTD-NTISSMGPSA-N. The full InChI is InChI=1S/C21H22N4O.C5H8/c1-14-17(11-22)19-21(26-13-23-19)20(18(14)15-7-5-4-6-8-15)25-10-9-16(12-25)24(2)3;1-2-4-5-3-1/h4-8,13,16H,9-10,12H2,1-3H3;1-2H,3-5H2/t16-;/m0./s1.

What are the key properties of cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 414.55 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).