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

C17H17ClN4 — CID 823255

IUPAC1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESCN1CCc2c(C#N)c(Cl)nc(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)
InChIKeyIXRIAJCAPAOBAY-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.21
Rot. Bonds3

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

1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (PubChem CID 823255) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
PubChem CID823255
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESCN1CCc2c(C#N)c(Cl)nc(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)
InChIKeyIXRIAJCAPAOBAY-UHFFFAOYSA-N
XLogP3.21
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The IUPAC name of 1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (CID 823255) is 1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.
What is the SMILES notation for 1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The canonical SMILES for 1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is CN1CCc2c(C#N)c(Cl)nc(NCc3ccccc3)c2C1.
What is the InChIKey of 1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The InChIKey is IXRIAJCAPAOBAY-UHFFFAOYSA-N. 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).
What are the key properties of 1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile has a molecular weight of 312.80 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 823255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).