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

C28H32N6O — CID 42864758

IUPAC[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(c3nc4ccc(C)cc4c4nnc(C5CCCCC5)n34)CC2)c1
InChIInChI=1S/C28H32N6O/c1-19-7-6-10-22(17-19)27(35)32-13-15-33(16-14-32)28-29-24-12-11-20(2)18-23(24)26-31-30-25(34(26)28)21-8-4-3-5-9-21/h6-7,10-12,17-18,21H,3-5,8-9,13-16H2,1-2H3
InChIKeyYJJVMSPZWHIQTN-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.90
Rot. Bonds3

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

[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone (PubChem CID 42864758) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is [4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone
PubChem CID42864758
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(c3nc4ccc(C)cc4c4nnc(C5CCCCC5)n34)CC2)c1
InChIInChI=1S/C28H32N6O/c1-19-7-6-10-22(17-19)27(35)32-13-15-33(16-14-32)28-29-24-12-11-20(2)18-23(24)26-31-30-25(34(26)28)21-8-4-3-5-9-21/h6-7,10-12,17-18,21H,3-5,8-9,13-16H2,1-2H3
InChIKeyYJJVMSPZWHIQTN-UHFFFAOYSA-N
XLogP4.90
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 46063935
[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 92993067
[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 46063905
[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 46045198
3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 42864326
[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 42864763
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 46063873
[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 42852416
3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46064126
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone
CID 46063878
3-cyclohexyl-N-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864553

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone (CID 42864758) is [4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCN(c3nc4ccc(C)cc4c4nnc(C5CCCCC5)n34)CC2)c1.
What is the InChIKey of [4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is YJJVMSPZWHIQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-19-7-6-10-22(17-19)27(35)32-13-15-33(16-14-32)28-29-24-12-11-20(2)18-23(24)26-31-30-25(34(26)28)21-8-4-3-5-9-21/h6-7,10-12,17-18,21H,3-5,8-9,13-16H2,1-2H3.
What are the key properties of [4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone?
[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 468.61 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 42864758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).