1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one

C24H31ClN6O — CID 92993020

IUPAC1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n23)C[C@H]1C
InChIInChI=1S/C24H31ClN6O/c1-15(2)23(32)30-12-11-29(14-16(30)3)24-26-20-13-18(25)9-10-19(20)22-28-27-21(31(22)24)17-7-5-4-6-8-17/h9-10,13,15-17H,4-8,11-12,14H2,1-3H3/t16-/m1/s1
InChIKeyUVECVWGGPKFCCF-MRXNPFEDSA-N
MW455.01 g/mol
LogP4.67
Rot. Bonds3

About 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one

1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one (PubChem CID 92993020) has the molecular formula C24H31ClN6O and a molecular weight of 455.01 g/mol. Its IUPAC name is 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
PubChem CID92993020
Molecular FormulaC24H31ClN6O
Molecular Weight455.01 g/mol
Exact Mass454.22
IUPAC Name1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n23)C[C@H]1C
InChIInChI=1S/C24H31ClN6O/c1-15(2)23(32)30-12-11-29(14-16(30)3)24-26-20-13-18(25)9-10-19(20)22-28-27-21(31(22)24)17-7-5-4-6-8-17/h9-10,13,15-17H,4-8,11-12,14H2,1-3H3/t16-/m1/s1
InChIKeyUVECVWGGPKFCCF-MRXNPFEDSA-N
XLogP4.67
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 92992914
8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865035
[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 46063905
8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865037
[(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-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 42864763
[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 98432461
2-methyl-1-[(2R)-2-methyl-4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
CID 92994057
(2S)-1-[(2S)-4-[8-chloro-3-(methoxymethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
CID 92993005
2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one
CID 46064111
1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 98429683
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 46063838

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one (CID 92993020) is 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n23)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is UVECVWGGPKFCCF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H31ClN6O/c1-15(2)23(32)30-12-11-29(14-16(30)3)24-26-20-13-18(25)9-10-19(20)22-28-27-21(31(22)24)17-7-5-4-6-8-17/h9-10,13,15-17H,4-8,11-12,14H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 455.01 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 92993020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).