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

C20H26N4O — CID 125139230

IUPAC2-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-5-cyclopropyl-1,3,4-oxadiazole
SMILESc1ccc(CN2CCC[C@@H]3CN(c4nnc(C5CC5)o4)CC[C@H]32)cc1
InChIInChI=1S/C20H26N4O/c1-2-5-15(6-3-1)13-23-11-4-7-17-14-24(12-10-18(17)23)20-22-21-19(25-20)16-8-9-16/h1-3,5-6,16-18H,4,7-14H2/t17-,18-/m1/s1
InChIKeySCDVPADNOARNQS-QZTJIDSGSA-N
MW338.45 g/mol
LogP3.44
Rot. Bonds4

About 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

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 (PubChem CID 125139230) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-5-cyclopropyl-1,3,4-oxadiazole
PubChem CID125139230
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name2-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-5-cyclopropyl-1,3,4-oxadiazole
SMILESc1ccc(CN2CCC[C@@H]3CN(c4nnc(C5CC5)o4)CC[C@H]32)cc1
InChIInChI=1S/C20H26N4O/c1-2-5-15(6-3-1)13-23-11-4-7-17-14-24(12-10-18(17)23)20-22-21-19(25-20)16-8-9-16/h1-3,5-6,16-18H,4,7-14H2/t17-,18-/m1/s1
InChIKeySCDVPADNOARNQS-QZTJIDSGSA-N
XLogP3.44
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile
CID 124572031
1-benzyl-6-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 169238777
methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate
CID 133420760
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
1-benzyl-2-piperidin-3-ylpiperidine
CID 82380311
(2S)-1-[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124689542
(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124593091
1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one
CID 83488594
[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone
CID 129358270
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 161179572
1-benzyl-2-fluoropiperidine
CID 54431864

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(CN2CCC[C@@H]3CN(c4nnc(C5CC5)o4)CC[C@H]32)cc1.
What is the InChIKey of 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?
The InChIKey is SCDVPADNOARNQS-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H26N4O/c1-2-5-15(6-3-1)13-23-11-4-7-17-14-24(12-10-18(17)23)20-22-21-19(25-20)16-8-9-16/h1-3,5-6,16-18H,4,7-14H2/t17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 338.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125139230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).