5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile

C17H20N4O — CID 86782096

IUPAC5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC3C(CCC(=O)N3C3CC3)C2)cn1
InChIInChI=1S/C17H20N4O/c18-9-13-2-3-15(10-19-13)20-8-7-16-12(11-20)1-6-17(22)21(16)14-4-5-14/h2-3,10,12,14,16H,1,4-8,11H2
InChIKeyKNMDCVHUHAWNJU-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.93
Rot. Bonds2

About 5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile

5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile (PubChem CID 86782096) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile
PubChem CID86782096
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC3C(CCC(=O)N3C3CC3)C2)cn1
InChIInChI=1S/C17H20N4O/c18-9-13-2-3-15(10-19-13)20-8-7-16-12(11-20)1-6-17(22)21(16)14-4-5-14/h2-3,10,12,14,16H,1,4-8,11H2
InChIKeyKNMDCVHUHAWNJU-UHFFFAOYSA-N
XLogP1.93
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile (CID 86782096) is 5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile is N#Cc1ccc(N2CCC3C(CCC(=O)N3C3CC3)C2)cn1.
What is the InChIKey of 5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile?
The InChIKey is KNMDCVHUHAWNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c18-9-13-2-3-15(10-19-13)20-8-7-16-12(11-20)1-6-17(22)21(16)14-4-5-14/h2-3,10,12,14,16H,1,4-8,11H2.
What are the key properties of 5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile?
5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 86782096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).