(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

C26H29ClN6O2 — CID 92993005

IUPAC(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
SMILESCC[C@H](C(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(COC)n23)C[C@@H]1C)c1ccccc1
InChIInChI=1S/C26H29ClN6O2/c1-4-20(18-8-6-5-7-9-18)25(34)32-13-12-31(15-17(32)2)26-28-22-14-19(27)10-11-21(22)24-30-29-23(16-35-3)33(24)26/h5-11,14,17,20H,4,12-13,15-16H2,1-3H3/t17-,20-/m0/s1
InChIKeyAFYAOJFEQBFSLF-PXNSSMCTSA-N
MW493.01 g/mol
LogP4.31
Rot. Bonds6

About (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

(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 (PubChem CID 92993005) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92993005
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name(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
SMILESCC[C@H](C(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(COC)n23)C[C@@H]1C)c1ccccc1
InChIInChI=1S/C26H29ClN6O2/c1-4-20(18-8-6-5-7-9-18)25(34)32-13-12-31(15-17(32)2)26-28-22-14-19(27)10-11-21(22)24-30-29-23(16-35-3)33(24)26/h5-11,14,17,20H,4,12-13,15-16H2,1-3H3/t17-,20-/m0/s1
InChIKeyAFYAOJFEQBFSLF-PXNSSMCTSA-N
XLogP4.31
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 129428667
(2R)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 129428668
(2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 92992899
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
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
[(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)-1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98443889
[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 92992914
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-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 46063991
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(COC)n23)C[C@@H]1C)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is AFYAOJFEQBFSLF-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-4-20(18-8-6-5-7-9-18)25(34)32-13-12-31(15-17(32)2)26-28-22-14-19(27)10-11-21(22)24-30-29-23(16-35-3)33(24)26/h5-11,14,17,20H,4,12-13,15-16H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.01 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92993005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).