6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile

C20H23N5 — CID 133420764

IUPAC6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC3C(CCCN3Cc3ccccc3)C2)nn1
InChIInChI=1S/C20H23N5/c21-13-18-8-9-20(23-22-18)25-12-10-19-17(15-25)7-4-11-24(19)14-16-5-2-1-3-6-16/h1-3,5-6,8-9,17,19H,4,7,10-12,14-15H2
InChIKeyWJBTXFZQRBQAGW-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.84
Rot. Bonds3

About 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile

6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile (PubChem CID 133420764) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile
PubChem CID133420764
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC3C(CCCN3Cc3ccccc3)C2)nn1
InChIInChI=1S/C20H23N5/c21-13-18-8-9-20(23-22-18)25-12-10-19-17(15-25)7-4-11-24(19)14-16-5-2-1-3-6-16/h1-3,5-6,8-9,17,19H,4,7,10-12,14-15H2
InChIKeyWJBTXFZQRBQAGW-UHFFFAOYSA-N
XLogP2.84
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile?
The IUPAC name of 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile (CID 133420764) is 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile.
What is the SMILES notation for 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile?
The canonical SMILES for 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile is N#Cc1ccc(N2CCC3C(CCCN3Cc3ccccc3)C2)nn1.
What is the InChIKey of 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile?
The InChIKey is WJBTXFZQRBQAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c21-13-18-8-9-20(23-22-18)25-12-10-19-17(15-25)7-4-11-24(19)14-16-5-2-1-3-6-16/h1-3,5-6,8-9,17,19H,4,7,10-12,14-15H2.
What are the key properties of 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile?
6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile is sourced from PubChem (CID 133420764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).