2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile

C17H20N4O — CID 17445386

IUPAC2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESCC1CCCN(Cc2nc3ccccc3c(=O)n2CC#N)C1
InChIInChI=1S/C17H20N4O/c1-13-5-4-9-20(11-13)12-16-19-15-7-3-2-6-14(15)17(22)21(16)10-8-18/h2-3,6-7,13H,4-5,9-12H2,1H3
InChIKeyAEXKBBBYWGOGQU-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.15
Rot. Bonds3

About 2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile

2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile (PubChem CID 17445386) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
PubChem CID17445386
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESCC1CCCN(Cc2nc3ccccc3c(=O)n2CC#N)C1
InChIInChI=1S/C17H20N4O/c1-13-5-4-9-20(11-13)12-16-19-15-7-3-2-6-14(15)17(22)21(16)10-8-18/h2-3,6-7,13H,4-5,9-12H2,1H3
InChIKeyAEXKBBBYWGOGQU-UHFFFAOYSA-N
XLogP2.15
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]quinazolin-4-one
CID 92589759
2-[2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 31502094
2-[4-oxo-2-[[(6R)-2,2,6-trimethylmorpholin-4-yl]methyl]quinazolin-3-yl]acetonitrile
CID 95586162
2-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-oxoquinazolin-3-yl]acetonitrile
CID 17415962
3-ethyl-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
CID 92589760
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3622090
2-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]acetonitrile
CID 82311144
2-(2-methyl-4-oxoquinazolin-3-yl)-N-[(2R)-1-[(3S)-3-methylpiperidin-1-yl]propan-2-yl]acetamide
CID 52521562
2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 40666097
2-(piperidin-1-ylmethyl)-3-prop-2-enylquinazolin-4-one
CID 124927087
(Z)-3-hydroxy-4-(3-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 135842102
1-benzyl-3-methylpiperidine
CID 2794856

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile (CID 17445386) is 2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile is CC1CCCN(Cc2nc3ccccc3c(=O)n2CC#N)C1.
What is the InChIKey of 2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The InChIKey is AEXKBBBYWGOGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-13-5-4-9-20(11-13)12-16-19-15-7-3-2-6-14(15)17(22)21(16)10-8-18/h2-3,6-7,13H,4-5,9-12H2,1H3.
What are the key properties of 2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile is sourced from PubChem (CID 17445386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).