2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C31H30N4O2 — CID 3768284

About 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 3768284) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

• Compound Name: 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
• PubChem CID: 3768284
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
• SMILES: COc1ccccc1-n1c(NN=Cc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
• InChI: InChI=1S/C31H30N4O2/c1-37-26-17-9-8-16-25(26)35-29(36)27-28(33-30(35)34-32-21-22-12-4-2-5-13-22)24-15-7-6-14-23(24)20-31(27)18-10-3-11-19-31/h2,4-9,12-17,21H,3,10-11,18-20H2,1H3,(H,33,34)
• InChIKey: FYGCUNCVOBIEQG-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The IUPAC name of 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 3768284) is 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

What is the SMILES notation for 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The canonical SMILES for 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is COc1ccccc1-n1c(NN=Cc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.

What is the InChIKey of 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The InChIKey is FYGCUNCVOBIEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-37-26-17-9-8-16-25(26)35-29(36)27-28(33-30(35)34-32-21-22-12-4-2-5-13-22)24-15-7-6-14-23(24)20-31(27)18-10-3-11-19-31/h2,4-9,12-17,21H,3,10-11,18-20H2,1H3,(H,33,34).

What are the key properties of 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 490.61 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 3768284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).