2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one

C21H26N6O2 — CID 135966433

IUPAC2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one
SMILESCC(C)(C)c1cn(CC2CCN(C(=O)c3nc4ccccc4c(=O)[nH]3)CC2)nn1
InChIInChI=1S/C21H26N6O2/c1-21(2,3)17-13-27(25-24-17)12-14-8-10-26(11-9-14)20(29)18-22-16-7-5-4-6-15(16)19(28)23-18/h4-7,13-14H,8-12H2,1-3H3,(H,22,23,28)
InChIKeyGDPPHDWBCXRAQY-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.36
Rot. Bonds3

About 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one

2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one (PubChem CID 135966433) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one
PubChem CID135966433
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one
SMILESCC(C)(C)c1cn(CC2CCN(C(=O)c3nc4ccccc4c(=O)[nH]3)CC2)nn1
InChIInChI=1S/C21H26N6O2/c1-21(2,3)17-13-27(25-24-17)12-14-8-10-26(11-9-14)20(29)18-22-16-7-5-4-6-15(16)19(28)23-18/h4-7,13-14H,8-12H2,1-3H3,(H,22,23,28)
InChIKeyGDPPHDWBCXRAQY-UHFFFAOYSA-N
XLogP2.36
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3H-quinazolin-4-one
CID 136911292
2-cyclopentyl-N-[[1-(4-oxo-3H-quinazoline-2-carbonyl)piperidin-4-yl]methyl]acetamide
CID 137200046
1H-benzimidazol-2-yl-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 46909812
2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 154890246
2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135895971
(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
CID 46999282
2-hydroxy-2-methyl-1-[4-[[4-(2-methylbutan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 146153388
2-[(3R,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3H-quinazolin-4-one
CID 137248565
2-(4-pyridin-2-ylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135877794
2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135908349
2-(1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-8-carbonyl)-3H-quinazolin-4-one
CID 136930387

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one (CID 135966433) is 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one is CC(C)(C)c1cn(CC2CCN(C(=O)c3nc4ccccc4c(=O)[nH]3)CC2)nn1.
What is the InChIKey of 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one?
The InChIKey is GDPPHDWBCXRAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-21(2,3)17-13-27(25-24-17)12-14-8-10-26(11-9-14)20(29)18-22-16-7-5-4-6-15(16)19(28)23-18/h4-7,13-14H,8-12H2,1-3H3,(H,22,23,28).
What are the key properties of 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one?
2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one has a molecular weight of 394.48 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidine-1-carbonyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135966433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).