1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone

C23H30N4O — CID 74069304

IUPAC1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone
SMILESCC(=O)N1c2nc(-c3ccccc3C)nn2C2(CCCCC2)C2CCCCC21
InChIInChI=1S/C23H30N4O/c1-16-10-4-5-11-18(16)21-24-22-26(17(2)28)20-13-7-6-12-19(20)23(27(22)25-21)14-8-3-9-15-23/h4-5,10-11,19-20H,3,6-9,12-15H2,1-2H3
InChIKeyQMJJWZUKGTWSFD-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.84
Rot. Bonds1

About 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone

1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone (PubChem CID 74069304) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone
PubChem CID74069304
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone
SMILESCC(=O)N1c2nc(-c3ccccc3C)nn2C2(CCCCC2)C2CCCCC21
InChIInChI=1S/C23H30N4O/c1-16-10-4-5-11-18(16)21-24-22-26(17(2)28)20-13-7-6-12-19(20)23(27(22)25-21)14-8-3-9-15-23/h4-5,10-11,19-20H,3,6-9,12-15H2,1-2H3
InChIKeyQMJJWZUKGTWSFD-UHFFFAOYSA-N
XLogP4.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 56780147
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 864024
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1140083
2-Methyl-1-[2-(2-methylphenyl)-4A,5,6,7,8,8A-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-B]quinazoline-9,1'-cyclohexan]-4-YL]propan-1-one
CID 23612385
4-(4-Fluorobenzoyl)-2-(propan-2-YL)-4A,5,6,7,8,8A-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-B]quinazoline-9,1'-cyclohexane]
CID 23612433
4-Benzoyl-2-(4-fluorophenyl)-4A,5,6,7,8,8A-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-B]quinazoline-9,1'-cyclohexane]
CID 46269563
1-[2-(4-Fluorophenyl)-4A,5,6,7,8,8A-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-B]quinazoline-9,1'-cyclohexan]-4-YL]ethan-1-one
CID 50751065
3-phenylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]
CID 711928
4-(4-Fluorobenzoyl)-2-phenyl-4A,5,6,7,8,8A-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-B]quinazoline-9,1'-cyclohexane]
CID 23612340
4-(2-Fluorobenzoyl)-2-phenyl-4A,5,6,7,8,8A-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-B]quinazoline-9,1'-cyclohexane]
CID 23612343
2-Ethyl-4-(4-fluorobenzoyl)-4A,5,6,7,8,8A-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-B]quinazoline-9,1'-cyclohexane]
CID 23612403
2-Ethyl-4-(2-fluorobenzoyl)-4A,5,6,7,8,8A-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-B]quinazoline-9,1'-cyclohexane]
CID 23612408

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone?
The IUPAC name of 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone (CID 74069304) is 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone.
What is the SMILES notation for 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone?
The canonical SMILES for 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone is CC(=O)N1c2nc(-c3ccccc3C)nn2C2(CCCCC2)C2CCCCC21.
What is the InChIKey of 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone?
The InChIKey is QMJJWZUKGTWSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-16-10-4-5-11-18(16)21-24-22-26(17(2)28)20-13-7-6-12-19(20)23(27(22)25-21)14-8-3-9-15-23/h4-5,10-11,19-20H,3,6-9,12-15H2,1-2H3.
What are the key properties of 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone?
1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone has a molecular weight of 378.52 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone is sourced from PubChem (CID 74069304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).