1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H25N5O2 — CID 25382269

IUPAC1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCC([C@H](O)c4ccccc4)CC3)nnc12
InChIInChI=1S/C23H25N5O2/c1-26-22(30)18-9-5-6-10-19(18)28-20(24-25-23(26)28)15-27-13-11-17(12-14-27)21(29)16-7-3-2-4-8-16/h2-10,17,21,29H,11-15H2,1H3/t21-/m1/s1
InChIKeyDWRQKUGKHZPFDO-OAQYLSRUSA-N
MW403.49 g/mol
LogP2.53
Rot. Bonds4

About 1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 25382269) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID25382269
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCC([C@H](O)c4ccccc4)CC3)nnc12
InChIInChI=1S/C23H25N5O2/c1-26-22(30)18-9-5-6-10-19(18)28-20(24-25-23(26)28)15-27-13-11-17(12-14-27)21(29)16-7-3-2-4-8-16/h2-10,17,21,29H,11-15H2,1H3/t21-/m1/s1
InChIKeyDWRQKUGKHZPFDO-OAQYLSRUSA-N
XLogP2.53
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 154876804
[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]-phenylmethanol
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1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
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1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881105
4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24618101
1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
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1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
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1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4852511
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
1-[(4-ethylpiperazin-1-yl)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87012369
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55729163
1-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18088956

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 25382269) is 1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CN3CCC([C@H](O)c4ccccc4)CC3)nnc12.
What is the InChIKey of 1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DWRQKUGKHZPFDO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-26-22(30)18-9-5-6-10-19(18)28-20(24-25-23(26)28)15-27-13-11-17(12-14-27)21(29)16-7-3-2-4-8-16/h2-10,17,21,29H,11-15H2,1H3/t21-/m1/s1.
What are the key properties of 1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 403.49 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 25382269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).