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

C27H30N6O — CID 46045198

IUPAC[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(c2nc3ccccc3c3nnc(C4CCCCC4)n23)CC1
InChIInChI=1S/C27H30N6O/c1-19-9-5-6-12-21(19)26(34)31-15-17-32(18-16-31)27-28-23-14-8-7-13-22(23)25-30-29-24(33(25)27)20-10-3-2-4-11-20/h5-9,12-14,20H,2-4,10-11,15-18H2,1H3
InChIKeyBUMBLVRJWGDXMQ-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.60
Rot. Bonds3

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

[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone (PubChem CID 46045198) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is [4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone
PubChem CID46045198
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(c2nc3ccccc3c3nnc(C4CCCCC4)n23)CC1
InChIInChI=1S/C27H30N6O/c1-19-9-5-6-12-21(19)26(34)31-15-17-32(18-16-31)27-28-23-14-8-7-13-22(23)25-30-29-24(33(25)27)20-10-3-2-4-11-20/h5-9,12-14,20H,2-4,10-11,15-18H2,1H3
InChIKeyBUMBLVRJWGDXMQ-UHFFFAOYSA-N
XLogP4.60
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 46045065
[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 42864758
[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 42852416
[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 46063905
1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 46064475
cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 46063935
(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42852363
3-cyclohexyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42852452
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46045248
2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 42852439
[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 46064161
[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 46064169

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone (CID 46045198) is [4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCN(c2nc3ccccc3c3nnc(C4CCCCC4)n23)CC1.
What is the InChIKey of [4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is BUMBLVRJWGDXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-19-9-5-6-12-21(19)26(34)31-15-17-32(18-16-31)27-28-23-14-8-7-13-22(23)25-30-29-24(33(25)27)20-10-3-2-4-11-20/h5-9,12-14,20H,2-4,10-11,15-18H2,1H3.
What are the key properties of [4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone?
[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 454.58 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 46045198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).