2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile

C21H25N5O — CID 50942035

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(c1=O)CCCC2
InChIInChI=1S/C21H25N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-2,6-7,17H,3-5,8-11,13-14,23H2/t17-/m1/s1
InChIKeyOKCMFIHLRVWIAX-QGZVFWFLSA-N
MW363.47 g/mol
LogP1.97
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile (PubChem CID 50942035) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile
PubChem CID50942035
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(c1=O)CCCC2
InChIInChI=1S/C21H25N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-2,6-7,17H,3-5,8-11,13-14,23H2/t17-/m1/s1
InChIKeyOKCMFIHLRVWIAX-QGZVFWFLSA-N
XLogP1.97
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile (CID 50942035) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(c1=O)CCCC2.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is OKCMFIHLRVWIAX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-2,6-7,17H,3-5,8-11,13-14,23H2/t17-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 363.47 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 50942035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).