cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone

C25H32N6O — CID 46063935

IUPACcyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
SMILESCc1ccc2nc(N3CCN(C(=O)C4CCC4)CC3)n3c(C4CCCCC4)nnc3c2c1
InChIInChI=1S/C25H32N6O/c1-17-10-11-21-20(16-17)23-28-27-22(18-6-3-2-4-7-18)31(23)25(26-21)30-14-12-29(13-15-30)24(32)19-8-5-9-19/h10-11,16,18-19H,2-9,12-15H2,1H3
InChIKeyKRCWAOZNZRRSRA-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.08
Rot. Bonds3

About cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone

cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone (PubChem CID 46063935) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
PubChem CID46063935
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Namecyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
SMILESCc1ccc2nc(N3CCN(C(=O)C4CCC4)CC3)n3c(C4CCCCC4)nnc3c2c1
InChIInChI=1S/C25H32N6O/c1-17-10-11-21-20(16-17)23-28-27-22(18-6-3-2-4-7-18)31(23)25(26-21)30-14-12-29(13-15-30)24(32)19-8-5-9-19/h10-11,16,18-19H,2-9,12-15H2,1H3
InChIKeyKRCWAOZNZRRSRA-UHFFFAOYSA-N
XLogP4.08
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-Fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 9550745
3-(5,7-Dimethyl-2-phenyl-6-pyrazolo[1,5-a]pyrimidinyl)-1-(4-phenyl-1-piperazinyl)-1-propanone
CID 9550750
2,2-dimethyl-N-[6-methyl-1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]propanamide
CID 941653
N-(1-ethyl-6-methylpyrazolo[3,4-b]quinolin-3-yl)butanamide
CID 1414936
1-(1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N,N-diethylpiperidine-4-carboxamide
CID 661165
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1173230
1-(3,5-Dimethylpiperidin-1-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 4088109
5-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-methyl[1,2,4]triazolo[4,3-c]quinazoline
CID 15990148
1-(4-Phenylpiperazin-1-YL)-3-{2,5,7-trimethyl-3-phenylpyrazolo[1,5-A]pyrimidin-6-YL}propan-1-one
CID 16008568
3-{5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}-1-[4-(2,4-dimethylphenyl)piperazin-1-YL]propan-1-one
CID 16008708
4-[4-(2-Fluorophenyl)piperazin-1-YL]-N'-{2-methyl-[1,2,4]triazolo[1,5-C]quinazolin-5-YL}-4-oxobutanehydrazide
CID 16008725
3-(N'-{2-Methyl-[1,2,4]triazolo[1,5-C]quinazolin-5-YL}hydrazinecarbonyl)-N-[2-(4-phenylpiperazin-1-YL)ethyl]propanamide
CID 24789597

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone (CID 46063935) is cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone is Cc1ccc2nc(N3CCN(C(=O)C4CCC4)CC3)n3c(C4CCCCC4)nnc3c2c1.
What is the InChIKey of cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone?
The InChIKey is KRCWAOZNZRRSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-17-10-11-21-20(16-17)23-28-27-22(18-6-3-2-4-7-18)31(23)25(26-21)30-14-12-29(13-15-30)24(32)19-8-5-9-19/h10-11,16,18-19H,2-9,12-15H2,1H3.
What are the key properties of cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone?
cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone has a molecular weight of 432.57 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46063935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).