[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone

C28H26N6O — CID 92993910

IUPAC[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)c5ccccc5)[C@H](C)C4)n23)c1
InChIInChI=1S/C28H26N6O/c1-19-9-8-12-22(17-19)25-30-31-26-23-13-6-7-14-24(23)29-28(34(25)26)32-15-16-33(20(2)18-32)27(35)21-10-4-3-5-11-21/h3-14,17,20H,15-16,18H2,1-2H3/t20-/m1/s1
InChIKeyYRTPUFQPTAIRRF-HXUWFJFHSA-N
MW462.56 g/mol
LogP4.60
Rot. Bonds3

About [(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone

[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 92993910) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is [(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
PubChem CID92993910
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)c5ccccc5)[C@H](C)C4)n23)c1
InChIInChI=1S/C28H26N6O/c1-19-9-8-12-22(17-19)25-30-31-26-23-13-6-7-14-24(23)29-28(34(25)26)32-15-16-33(20(2)18-32)27(35)21-10-4-3-5-11-21/h3-14,17,20H,15-16,18H2,1-2H3/t20-/m1/s1
InChIKeyYRTPUFQPTAIRRF-HXUWFJFHSA-N
XLogP4.60
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)-[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993904
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
cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993909
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 92994088
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
(3-fluorophenyl)-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42864912
[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-phenylmethanone
CID 92993815
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
(3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42864898
(2-fluorophenyl)-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 92993731
[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 98432461
(2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 93329272

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone (CID 92993910) is [(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone is Cc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)c5ccccc5)[C@H](C)C4)n23)c1.
What is the InChIKey of [(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is YRTPUFQPTAIRRF-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26N6O/c1-19-9-8-12-22(17-19)25-30-31-26-23-13-6-7-14-24(23)29-28(34(25)26)32-15-16-33(20(2)18-32)27(35)21-10-4-3-5-11-21/h3-14,17,20H,15-16,18H2,1-2H3/t20-/m1/s1.
What are the key properties of [(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone?
[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 462.56 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 [(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 92993910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).