2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C23H32N6O2 — CID 131954127

IUPAC2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(n3nnc4ccccc43)CC2)NC2CCCCC12
InChIInChI=1S/C23H32N6O2/c30-22(11-5-10-21-24-18-7-2-1-6-17(18)23(31)25-21)28-14-12-16(13-15-28)29-20-9-4-3-8-19(20)26-27-29/h3-4,8-9,16-18,21,24H,1-2,5-7,10-15H2,(H,25,31)
InChIKeyOKVXKXKHCFDTTC-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.37
Rot. Bonds5

About 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 131954127) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID131954127
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(n3nnc4ccccc43)CC2)NC2CCCCC12
InChIInChI=1S/C23H32N6O2/c30-22(11-5-10-21-24-18-7-2-1-6-17(18)23(31)25-21)28-14-12-16(13-15-28)29-20-9-4-3-8-19(20)26-27-29/h3-4,8-9,16-18,21,24H,1-2,5-7,10-15H2,(H,25,31)
InChIKeyOKVXKXKHCFDTTC-UHFFFAOYSA-N
XLogP2.37
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

(R)-1-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
CID 54585462
(4-Benzotriazol-1-yl-piperidin-1-yl)-cyclohexyl-methanone
CID 646479
US10065967, Example 15
CID 136213988
US11033539, Cpd. No. 8-46
CID 162370304
N-[2-(benzotriazol-1-ylmethylamino)-1-benzyl-2-oxo-ethyl]-N,2-dimethyl-propanamide
CID 5278778
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 1469564
(3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 59841212
3-(5-fluorobenzotriazol-1-yl)-1-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one
CID 89795126
[2-[4-[4-(Benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 90044935
8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
CID 130449466
N-(benzotriazol-1-ylmethyl)-2-cyclohexyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 134847333
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone
CID 7223886

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 131954127) is 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCCC(=O)N2CCC(n3nnc4ccccc43)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is OKVXKXKHCFDTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c30-22(11-5-10-21-24-18-7-2-1-6-17(18)23(31)25-21)28-14-12-16(13-15-28)29-20-9-4-3-8-19(20)26-27-29/h3-4,8-9,16-18,21,24H,1-2,5-7,10-15H2,(H,25,31).
What are the key properties of 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 424.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 131954127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).