5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile

C20H23N5 — CID 124572031

IUPAC5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(N2CC[C@H]3[C@@H](CCCN3Cc3ccccc3)C2)cn1
InChIInChI=1S/C20H23N5/c21-11-18-12-23-20(13-22-18)25-10-8-19-17(15-25)7-4-9-24(19)14-16-5-2-1-3-6-16/h1-3,5-6,12-13,17,19H,4,7-10,14-15H2/t17-,19-/m0/s1
InChIKeySRSFDKYZCZCFFN-HKUYNNGSSA-N
MW333.44 g/mol
LogP2.84
Rot. Bonds3

About 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile

5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile (PubChem CID 124572031) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile
PubChem CID124572031
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(N2CC[C@H]3[C@@H](CCCN3Cc3ccccc3)C2)cn1
InChIInChI=1S/C20H23N5/c21-11-18-12-23-20(13-22-18)25-10-8-19-17(15-25)7-4-9-24(19)14-16-5-2-1-3-6-16/h1-3,5-6,12-13,17,19H,4,7-10,14-15H2/t17-,19-/m0/s1
InChIKeySRSFDKYZCZCFFN-HKUYNNGSSA-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

Analyze 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile with MolForge

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Related Compounds

6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile
CID 133420764
5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile
CID 133484859
1-benzyl-6-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 169238777
2-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-5-cyclopropyl-1,3,4-oxadiazole
CID 125139230
5-(3-ethyl-4-phenylpiperidin-1-yl)pyrazine-2-carbonitrile
CID 133485048
methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate
CID 133420760
5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 104696756
6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile
CID 81198880
5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 114382889
5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290515
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
5-(4-pyridin-2-ylpiperazin-1-yl)pyrazine-2-carbonitrile
CID 63659628

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile (CID 124572031) is 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile is N#Cc1cnc(N2CC[C@H]3[C@@H](CCCN3Cc3ccccc3)C2)cn1.
What is the InChIKey of 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile?
The InChIKey is SRSFDKYZCZCFFN-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H23N5/c21-11-18-12-23-20(13-22-18)25-10-8-19-17(15-25)7-4-9-24(19)14-16-5-2-1-3-6-16/h1-3,5-6,12-13,17,19H,4,7-10,14-15H2/t17-,19-/m0/s1.
What are the key properties of 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile?
5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-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 5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 124572031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).