N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide

C27H30N4O2 — CID 5221655

IUPACN'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
SMILESCCC(=O)NNc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C27H30N4O2/c1-2-22(32)29-30-26-28-24-21-14-8-7-13-20(21)17-27(15-9-4-10-16-27)23(24)25(33)31(26)18-19-11-5-3-6-12-19/h3,5-8,11-14H,2,4,9-10,15-18H2,1H3,(H,28,30)(H,29,32)
InChIKeyJMHLBBOJZUDXCD-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.57
Rot. Bonds5

About N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide

N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide (PubChem CID 5221655) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide.

Molecular Properties

Compound NameN'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
PubChem CID5221655
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
SMILESCCC(=O)NNc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C27H30N4O2/c1-2-22(32)29-30-26-28-24-21-14-8-7-13-20(21)17-27(15-9-4-10-16-27)23(24)25(33)31(26)18-19-11-5-3-6-12-19/h3,5-8,11-14H,2,4,9-10,15-18H2,1H3,(H,28,30)(H,29,32)
InChIKeyJMHLBBOJZUDXCD-UHFFFAOYSA-N
XLogP4.57
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 2862958
N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide
CID 40597495
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 2068892
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
CID 23612512
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518
ethyl 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)acetate
CID 23762741
2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 46871602
3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 6180742
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 3830589
N'-(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)benzohydrazide
CID 135408350

Frequently Asked Questions

What is the IUPAC name of N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide?
The IUPAC name of N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide (CID 5221655) is N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide.
What is the SMILES notation for N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide?
The canonical SMILES for N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide is CCC(=O)NNc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide?
The InChIKey is JMHLBBOJZUDXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-2-22(32)29-30-26-28-24-21-14-8-7-13-20(21)17-27(15-9-4-10-16-27)23(24)25(33)31(26)18-19-11-5-3-6-12-19/h3,5-8,11-14H,2,4,9-10,15-18H2,1H3,(H,28,30)(H,29,32).
What are the key properties of N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide?
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide has a molecular weight of 442.56 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide is sourced from PubChem (CID 5221655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).