1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone

C24H25ClN6O2 — CID 98429683

IUPAC1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4C)n23)C[C@H]1C
InChIInChI=1S/C24H25ClN6O2/c1-15-6-4-5-7-18(15)22-27-28-23-19-9-8-17(25)12-20(19)26-24(31(22)23)29-10-11-30(16(2)13-29)21(32)14-33-3/h4-9,12,16H,10-11,13-14H2,1-3H3/t16-/m1/s1
InChIKeyFECKYRNWOGJYIA-MRXNPFEDSA-N
MW464.96 g/mol
LogP3.59
Rot. Bonds4

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

1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone (PubChem CID 98429683) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
PubChem CID98429683
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4C)n23)C[C@H]1C
InChIInChI=1S/C24H25ClN6O2/c1-15-6-4-5-7-18(15)22-27-28-23-19-9-8-17(25)12-20(19)26-24(31(22)23)29-10-11-30(16(2)13-29)21(32)14-33-3/h4-9,12,16H,10-11,13-14H2,1-3H3/t16-/m1/s1
InChIKeyFECKYRNWOGJYIA-MRXNPFEDSA-N
XLogP3.59
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 98432461
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42864737
2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 92993931
1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone
CID 46063921
(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
CID 92992838
(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-methoxy-1-[(2S)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]ethanone
CID 92993829
4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 46063286
[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 46063841
[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 92992914
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 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) is 1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4C)n23)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?
The InChIKey is FECKYRNWOGJYIA-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-15-6-4-5-7-18(15)22-27-28-23-19-9-8-17(25)12-20(19)26-24(31(22)23)29-10-11-30(16(2)13-29)21(32)14-33-3/h4-9,12,16H,10-11,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?
1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone has a molecular weight of 464.96 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 98429683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).