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

C31H30N4O2 — CID 3768284

IUPAC2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCOc1ccccc1-n1c(NN=Cc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=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)
InChIKeyFYGCUNCVOBIEQG-UHFFFAOYSA-N
MW490.61 g/mol
LogP6.11
Rot. Bonds5

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 Name2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID3768284
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC Name2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCOc1ccccc1-n1c(NN=Cc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=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)
InChIKeyFYGCUNCVOBIEQG-UHFFFAOYSA-N
XLogP6.11
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).