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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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).