1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile

C17H19ClN4+2 — CID 6947270

IUPAC1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile
SMILESC[NH+]1CCc2c(C#N)c(Cl)[nH+]c(NCc3ccccc3)c2C1
InChIInChI=1S/C17H17ClN4/c1-22-8-7-13-14(9-19)16(18)21-17(15(13)11-22)20-10-12-5-3-2-4-6-12/h2-6H,7-8,10-11H2,1H3,(H,20,21)/p+2
InChIKeyIXRIAJCAPAOBAY-UHFFFAOYSA-P
MW314.82 g/mol
LogP1.21
Rot. Bonds3

About 1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile

1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile (PubChem CID 6947270) has the molecular formula C17H19ClN4+2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile.

Molecular Properties

Compound Name1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile
PubChem CID6947270
Molecular FormulaC17H19ClN4+2
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile
SMILESC[NH+]1CCc2c(C#N)c(Cl)[nH+]c(NCc3ccccc3)c2C1
InChIInChI=1S/C17H17ClN4/c1-22-8-7-13-14(9-19)16(18)21-17(15(13)11-22)20-10-12-5-3-2-4-6-12/h2-6H,7-8,10-11H2,1H3,(H,20,21)/p+2
InChIKeyIXRIAJCAPAOBAY-UHFFFAOYSA-P
XLogP1.21
TPSA54.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 7125794
1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 823255
5-N-benzyl-7-methyl-6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium-1,5-diamine
CID 4739611
2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 139087167
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
3-(benzylamino)-7-ethyl-1-(2-hydroxyethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 658662
4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile
CID 13150306
3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile
CID 23088217
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
3-(benzylamino)-7-methyl-1-piperidin-1-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 1400740
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile?
The IUPAC name of 1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile (CID 6947270) is 1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile.
What is the SMILES notation for 1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile?
The canonical SMILES for 1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile is C[NH+]1CCc2c(C#N)c(Cl)[nH+]c(NCc3ccccc3)c2C1.
What is the InChIKey of 1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile?
The InChIKey is IXRIAJCAPAOBAY-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H17ClN4/c1-22-8-7-13-14(9-19)16(18)21-17(15(13)11-22)20-10-12-5-3-2-4-6-12/h2-6H,7-8,10-11H2,1H3,(H,20,21)/p+2.
What are the key properties of 1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile?
1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile has a molecular weight of 314.82 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile is sourced from PubChem (CID 6947270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).