1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

C19H21N3O2 — CID 102004357

IUPAC1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
SMILESCOCCN1CCc2c(c(Cc3ccccc3)[nH]c(=O)c2C#N)C1
InChIInChI=1S/C19H21N3O2/c1-24-10-9-22-8-7-15-16(12-20)19(23)21-18(17(15)13-22)11-14-5-3-2-4-6-14/h2-6H,7-11,13H2,1H3,(H,21,23)
InChIKeyBFXBNYNWJUAJLW-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.84
Rot. Bonds5

About 1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile (PubChem CID 102004357) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
PubChem CID102004357
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
SMILESCOCCN1CCc2c(c(Cc3ccccc3)[nH]c(=O)c2C#N)C1
InChIInChI=1S/C19H21N3O2/c1-24-10-9-22-8-7-15-16(12-20)19(23)21-18(17(15)13-22)11-14-5-3-2-4-6-14/h2-6H,7-11,13H2,1H3,(H,21,23)
InChIKeyBFXBNYNWJUAJLW-UHFFFAOYSA-N
XLogP1.84
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile?
The IUPAC name of 1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile (CID 102004357) is 1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile.
What is the SMILES notation for 1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile?
The canonical SMILES for 1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile is COCCN1CCc2c(c(Cc3ccccc3)[nH]c(=O)c2C#N)C1.
What is the InChIKey of 1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile?
The InChIKey is BFXBNYNWJUAJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-24-10-9-22-8-7-15-16(12-20)19(23)21-18(17(15)13-22)11-14-5-3-2-4-6-14/h2-6H,7-11,13H2,1H3,(H,21,23).
What are the key properties of 1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile?
1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(2-methoxyethyl)-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 102004357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).