2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone

C24H26N6O2 — CID 92993931

IUPAC2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4cccc(C)c4)n23)C[C@@H]1C
InChIInChI=1S/C24H26N6O2/c1-16-7-6-8-18(13-16)22-26-27-23-19-9-4-5-10-20(19)25-24(30(22)23)28-11-12-29(17(2)14-28)21(31)15-32-3/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-/m0/s1
InChIKeyIRDUOIOZDBVNBE-KRWDZBQOSA-N
MW430.51 g/mol
LogP2.94
Rot. Bonds4

About 2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone

2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone (PubChem CID 92993931) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
PubChem CID92993931
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4cccc(C)c4)n23)C[C@@H]1C
InChIInChI=1S/C24H26N6O2/c1-16-7-6-8-18(13-16)22-26-27-23-19-9-4-5-10-20(19)25-24(30(22)23)28-11-12-29(17(2)14-28)21(31)15-32-3/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-/m0/s1
InChIKeyIRDUOIOZDBVNBE-KRWDZBQOSA-N
XLogP2.94
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 92993910
cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993909
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-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-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
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-[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-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 98429683
(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,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 93329272
(3-fluorophenyl)-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42864912
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 92994088

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 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) is 2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone is COCC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4cccc(C)c4)n23)C[C@@H]1C.
What is the InChIKey of 2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is IRDUOIOZDBVNBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-16-7-6-8-18(13-16)22-26-27-23-19-9-4-5-10-20(19)25-24(30(22)23)28-11-12-29(17(2)14-28)21(31)15-32-3/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 430.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 92993931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).