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

Methaqualone
CID 6292
2-Methyl-4(3H)-quinazolinone
CID 135400457
7,8,9,10-Tetrahydroazepino(2,1-b)quinazolin-12(6H)-one
CID 78144
4(3H)-Quinazolinone, 2-methyl-3-(2-methylphenyl)-, hydrochloride (1:1)
CID 63196
3-(2-Ethylphenyl)-2-methyl-4(3H)-quinazolinone
CID 23914
Deoxyvasicinone
CID 68261
Avadomide
CID 24967599
(-)-6,7,7a,8-Tetrahydroquinazolino(3',2':1,6)pyrido(2,3-b)(1,4)benzodiazepine-9,16-dione
CID 130919
2-Propoxy-3-propyl-4(3H)-quinazolinone
CID 11770728
ME0328
CID 135566764
3-Methyl-4(3H)-quinazolinone
CID 17088
Arborine
CID 63123

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).