3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one

C17H23N3O — CID 92589759

IUPAC3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one
SMILESCCn1c(CN2CCC[C@H](C)C2)nc2ccccc2c1=O
InChIInChI=1S/C17H23N3O/c1-3-20-16(12-19-10-6-7-13(2)11-19)18-15-9-5-4-8-14(15)17(20)21/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/t13-/m0/s1
InChIKeyIAOVBMLZXRICMH-ZDUSSCGKSA-N
MW285.39 g/mol
LogP2.65
Rot. Bonds3

About 3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one

3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one (PubChem CID 92589759) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one
PubChem CID92589759
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one
SMILESCCn1c(CN2CCC[C@H](C)C2)nc2ccccc2c1=O
InChIInChI=1S/C17H23N3O/c1-3-20-16(12-19-10-6-7-13(2)11-19)18-15-9-5-4-8-14(15)17(20)21/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/t13-/m0/s1
InChIKeyIAOVBMLZXRICMH-ZDUSSCGKSA-N
XLogP2.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 17445386
3-ethyl-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
CID 92589760
2-(2-methyl-4-oxoquinazolin-3-yl)-N-[(2R)-1-[(3S)-3-methylpiperidin-1-yl]propan-2-yl]acetamide
CID 52521562
2-[2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 31502094
2-(piperidin-1-ylmethyl)-3-prop-2-enylquinazolin-4-one
CID 124927087
1-ethyl-2-[(3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzimidazole
CID 45204631
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3622090
1-benzyl-3-methylpiperidine
CID 2794856
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
N-[(1S,2R)-2-methylcyclohexyl]-2-[4-oxo-2-(piperidin-1-ylmethyl)quinazolin-3-yl]acetamide
CID 1166555
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124831148

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one?
The IUPAC name of 3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one (CID 92589759) is 3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one is CCn1c(CN2CCC[C@H](C)C2)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one?
The InChIKey is IAOVBMLZXRICMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O/c1-3-20-16(12-19-10-6-7-13(2)11-19)18-15-9-5-4-8-14(15)17(20)21/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one?
3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one has a molecular weight of 285.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 92589759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).