3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile

C18H25N3 — CID 114481273

IUPAC3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C18H25N3/c1-14-10-15(11-19)5-6-16(14)12-21-9-7-18-17(13-21)4-3-8-20(18)2/h5-6,10,17-18H,3-4,7-9,12-13H2,1-2H3
InChIKeyPTZQTMFJTMNWKS-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.78
Rot. Bonds2

About 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile

3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile (PubChem CID 114481273) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
PubChem CID114481273
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C18H25N3/c1-14-10-15(11-19)5-6-16(14)12-21-9-7-18-17(13-21)4-3-8-20(18)2/h5-6,10,17-18H,3-4,7-9,12-13H2,1-2H3
InChIKeyPTZQTMFJTMNWKS-UHFFFAOYSA-N
XLogP2.78
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile with MolForge

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Related Compounds

[3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 114478897
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid
CID 81199224
4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile
CID 114481222
4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol
CID 115904024
3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
CID 114481234
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
2-[2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]ethanamine
CID 81200394

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile (CID 114481273) is 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile is Cc1cc(C#N)ccc1CN1CCC2C(CCCN2C)C1.
What is the InChIKey of 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile?
The InChIKey is PTZQTMFJTMNWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-14-10-15(11-19)5-6-16(14)12-21-9-7-18-17(13-21)4-3-8-20(18)2/h5-6,10,17-18H,3-4,7-9,12-13H2,1-2H3.
What are the key properties of 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile?
3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile has a molecular weight of 283.42 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 114481273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).