2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile

C22H22ClN3 — CID 158694209

IUPAC2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile
SMILESCCCc1cnc2ccc(Cl)nc2c1Cc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C22H22ClN3/c1-4-5-16-13-25-19-10-11-20(23)26-21(19)18(16)12-15-6-8-17(9-7-15)22(2,3)14-24/h6-11,13H,4-5,12H2,1-3H3
InChIKeyIGSQSVOUVDIIBY-UHFFFAOYSA-N
MW363.89 g/mol
LogP5.63
Rot. Bonds5

About 2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile

2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile (PubChem CID 158694209) has the molecular formula C22H22ClN3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile
PubChem CID158694209
Molecular FormulaC22H22ClN3
Molecular Weight363.89 g/mol
Exact Mass363.15
IUPAC Name2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile
SMILESCCCc1cnc2ccc(Cl)nc2c1Cc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C22H22ClN3/c1-4-5-16-13-25-19-10-11-20(23)26-21(19)18(16)12-15-6-8-17(9-7-15)22(2,3)14-24/h6-11,13H,4-5,12H2,1-3H3
InChIKeyIGSQSVOUVDIIBY-UHFFFAOYSA-N
XLogP5.63
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile
CID 162181529
2-[4-[(3-amino-6-morpholin-4-ylquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile
CID 67391675
2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile
CID 116992180
5-[10-[4-(2-cyanopropan-2-yl)phenyl]-9-oxopyrido[3,2-h][1,5]naphthyridin-2-yl]pyridine-2-carbonitrile
CID 71112980
2-methyl-2-[4-[2-(2-methylpyrimidin-5-yl)-9-oxopyrido[3,2-c][1,5]naphthyridin-10-yl]phenyl]propanenitrile
CID 135267467
2,6-dichloro-3-propylpyridine
CID 23131294
2-(2-chloro-4-pyridinyl)-2-methylpropanenitrile
CID 131271060
6-chloro-3-propylpyridin-2-amine
CID 71433192
5-chloro-6-propylquinoxaline
CID 163809027
2-amino-2-methyl-6-(4-propylphenoxy)hexanenitrile
CID 55085639
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
4-(2-cyanopropan-2-yl)benzenesulfonyl chloride
CID 72942871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile (CID 158694209) is 2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile is CCCc1cnc2ccc(Cl)nc2c1Cc1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile?
The InChIKey is IGSQSVOUVDIIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3/c1-4-5-16-13-25-19-10-11-20(23)26-21(19)18(16)12-15-6-8-17(9-7-15)22(2,3)14-24/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of 2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile?
2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile has a molecular weight of 363.89 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 158694209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).