2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile

C21H20ClN5O — CID 23647312

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cccc2c1=O
InChIInChI=1S/C21H20ClN5O/c22-18-9-3-8-17-19(18)25-21(26-10-4-7-16(24)13-26)27(20(17)28)12-15-6-2-1-5-14(15)11-23/h1-3,5-6,8-9,16H,4,7,10,12-13,24H2/t16-/m1/s1
InChIKeyOBBPMZQSYHHZLS-MRXNPFEDSA-N
MW393.88 g/mol
LogP2.90
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 23647312) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID23647312
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cccc2c1=O
InChIInChI=1S/C21H20ClN5O/c22-18-9-3-8-17-19(18)25-21(26-10-4-7-16(24)13-26)27(20(17)28)12-15-6-2-1-5-14(15)11-23/h1-3,5-6,8-9,16H,4,7,10,12-13,24H2/t16-/m1/s1
InChIKeyOBBPMZQSYHHZLS-MRXNPFEDSA-N
XLogP2.90
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 52.90
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]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile (CID 23647312) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cccc2c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is OBBPMZQSYHHZLS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-18-9-3-8-17-19(18)25-21(26-10-4-7-16(24)13-26)27(20(17)28)12-15-6-2-1-5-14(15)11-23/h1-3,5-6,8-9,16H,4,7,10,12-13,24H2/t16-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 393.88 g/mol, XLogP of 2.90, 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]-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 23647312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).