5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile

C20H21N5O — CID 159949050

About 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile

5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile (PubChem CID 159949050) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile
• PubChem CID: 159949050
• Molecular Formula: C20H21N5O
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.17
• IUPAC Name: 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile
• SMILES: N#CC=Cc1ccc2c(n1)NCCC2.O=Cc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C11H11N3.C9H10N2O/c12-7-1-4-10-6-5-9-3-2-8-13-11(9)14-10;12-6-8-4-3-7-2-1-5-10-9(7)11-8/h1,4-6H,2-3,8H2,(H,13,14);3-4,6H,1-2,5H2,(H,10,11)
• InChIKey: OBWDTFKIHNURQM-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile?

The IUPAC name of 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile (CID 159949050) is 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile.

What is the SMILES notation for 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile?

The canonical SMILES for 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile is N#CC=Cc1ccc2c(n1)NCCC2.O=Cc1ccc2c(n1)NCCC2.

What is the InChIKey of 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile?

The InChIKey is OBWDTFKIHNURQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3.C9H10N2O/c12-7-1-4-10-6-5-9-3-2-8-13-11(9)14-10;12-6-8-4-3-7-2-1-5-10-9(7)11-8/h1,4-6H,2-3,8H2,(H,13,14);3-4,6H,1-2,5H2,(H,10,11).

What are the key properties of 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile?

5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile has a molecular weight of 347.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 159949050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).