5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide

C14H22N4O2 — CID 102728790

IUPAC5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide
SMILESNNC(=O)c1cc(CN2CCC[C@H]3CCCC[C@H]32)on1
InChIInChI=1S/C14H22N4O2/c15-16-14(19)12-8-11(20-17-12)9-18-7-3-5-10-4-1-2-6-13(10)18/h8,10,13H,1-7,9,15H2,(H,16,19)/t10-,13-/m1/s1
InChIKeyICQZQQQBTWIQBA-ZWNOBZJWSA-N
MW278.36 g/mol
LogP1.43
Rot. Bonds3

About 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide

5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide (PubChem CID 102728790) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide
PubChem CID102728790
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide
SMILESNNC(=O)c1cc(CN2CCC[C@H]3CCCC[C@H]32)on1
InChIInChI=1S/C14H22N4O2/c15-16-14(19)12-8-11(20-17-12)9-18-7-3-5-10-4-1-2-6-13(10)18/h8,10,13H,1-7,9,15H2,(H,16,19)/t10-,13-/m1/s1
InChIKeyICQZQQQBTWIQBA-ZWNOBZJWSA-N
XLogP1.43
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide (CID 102728790) is 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide is NNC(=O)c1cc(CN2CCC[C@H]3CCCC[C@H]32)on1.
What is the InChIKey of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide?
The InChIKey is ICQZQQQBTWIQBA-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H22N4O2/c15-16-14(19)12-8-11(20-17-12)9-18-7-3-5-10-4-1-2-6-13(10)18/h8,10,13H,1-7,9,15H2,(H,16,19)/t10-,13-/m1/s1.
What are the key properties of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide?
5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide has a molecular weight of 278.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 102728790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).