1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile

C20H16Cl2N4 — CID 134210287

IUPAC1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile
SMILESN#CC1CCCN(c2ncnc3cccc(-c4ccc(Cl)c(Cl)c4)c23)C1
InChIInChI=1S/C20H16Cl2N4/c21-16-7-6-14(9-17(16)22)15-4-1-5-18-19(15)20(25-12-24-18)26-8-2-3-13(10-23)11-26/h1,4-7,9,12-13H,2-3,8,11H2
InChIKeyNVXOSZGBMYLFAV-UHFFFAOYSA-N
MW383.28 g/mol
LogP5.34
Rot. Bonds2

About 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile

1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile (PubChem CID 134210287) has the molecular formula C20H16Cl2N4 and a molecular weight of 383.28 g/mol. Its IUPAC name is 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile
PubChem CID134210287
Molecular FormulaC20H16Cl2N4
Molecular Weight383.28 g/mol
Exact Mass382.08
IUPAC Name1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile
SMILESN#CC1CCCN(c2ncnc3cccc(-c4ccc(Cl)c(Cl)c4)c23)C1
InChIInChI=1S/C20H16Cl2N4/c21-16-7-6-14(9-17(16)22)15-4-1-5-18-19(15)20(25-12-24-18)26-8-2-3-13(10-23)11-26/h1,4-7,9,12-13H,2-3,8,11H2
InChIKeyNVXOSZGBMYLFAV-UHFFFAOYSA-N
XLogP5.34
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.28
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidin-3-ol
CID 134211393
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide
CID 134210536
(Z)-2-[1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidin-3-yl]-2-hydrazinylethenamine
CID 142278475
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide
CID 134220274
4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline
CID 134220178
1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde
CID 142278628
1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220226
(3R)-1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220358
(3S)-1-[5-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220216
1-(5-naphthalen-2-ylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134210616
1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220246
1-[5-(3-fluorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220206

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile?
The IUPAC name of 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile (CID 134210287) is 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile is N#CC1CCCN(c2ncnc3cccc(-c4ccc(Cl)c(Cl)c4)c23)C1.
What is the InChIKey of 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile?
The InChIKey is NVXOSZGBMYLFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4/c21-16-7-6-14(9-17(16)22)15-4-1-5-18-19(15)20(25-12-24-18)26-8-2-3-13(10-23)11-26/h1,4-7,9,12-13H,2-3,8,11H2.
What are the key properties of 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile?
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile has a molecular weight of 383.28 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 134210287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).