2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile

C21H19Cl2N5O — CID 16658101

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C21H19Cl2N5O/c22-15-8-17-19(18(23)9-15)26-21(27-7-3-6-16(25)12-27)28(20(17)29)11-14-5-2-1-4-13(14)10-24/h1-2,4-5,8-9,16H,3,6-7,11-12,25H2/t16-/m1/s1
InChIKeyCCCCRDFOGIQSFC-MRXNPFEDSA-N
MW428.32 g/mol
LogP3.55
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 16658101) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID16658101
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C21H19Cl2N5O/c22-15-8-17-19(18(23)9-15)26-21(27-7-3-6-16(25)12-27)28(20(17)29)11-14-5-2-1-4-13(14)10-24/h1-2,4-5,8-9,16H,3,6-7,11-12,25H2/t16-/m1/s1
InChIKeyCCCCRDFOGIQSFC-MRXNPFEDSA-N
XLogP3.55
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-((2-((3R)-3-Aminopiperidin-1-YL)-4-oxoquinazolin-3(4H)-YL)methyl)benzonitrile
CID 23647311
2-({2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
CID 9799867
2-({2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
CID 16658022
2-({2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
CID 16658023
2-({2-[(3R)-3-aminopiperidin-1-yl]-7-chloro-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
CID 16658024
2-[[2-(3-Aminopiperidin-1-yl)-8-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 11432169
2-({2-[(3R)-3-aminopiperidin-1-yl]-8-chloro-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
CID 23647312
[(3R)-1-[3-[(2-cyanophenyl)methyl]-4-oxoquinazolin-1-ium-2-yl]piperidin-3-yl]azanium
CID 72199360
8-Chloro-3-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)quinazolin-4-one
CID 155517633
4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]piperidin-4-yl]benzonitrile
CID 172442749
N-(1-cyanocyclohexyl)-2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetamide
CID 7875343
N-[(3-Chlorophenyl)methyl]-2-[4-oxo-2-(piperidin-1-YL)-3,4-dihydroquinazolin-3-YL]acetamide
CID 50844421

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile (CID 16658101) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is CCCCRDFOGIQSFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c22-15-8-17-19(18(23)9-15)26-21(27-7-3-6-16(25)12-27)28(20(17)29)11-14-5-2-1-4-13(14)10-24/h1-2,4-5,8-9,16H,3,6-7,11-12,25H2/t16-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 428.32 g/mol, XLogP of 3.55, 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]-6,8-dichloro-4-oxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 16658101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).