7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine

C17H24N2O2 — CID 165368297

IUPAC7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine
SMILESCC1(C)CN2CCCCC2C([N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-17(2)12-18-11-7-6-10-14(18)16(19(20)21)15(17)13-8-4-3-5-9-13/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3
InChIKeyVHKNXOXHQLBQRE-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.31
Rot. Bonds2

About 7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine

7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine (PubChem CID 165368297) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine.

Molecular Properties

Compound Name7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine
PubChem CID165368297
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine
SMILESCC1(C)CN2CCCCC2C([N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-17(2)12-18-11-7-6-10-14(18)16(19(20)21)15(17)13-8-4-3-5-9-13/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3
InChIKeyVHKNXOXHQLBQRE-UHFFFAOYSA-N
XLogP3.31
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine
CID 165368296
7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine
CID 165368268
6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile
CID 165368257
(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
(3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 132552812
(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 71592013
(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 23643030
(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine
CID 10037741
azane;3,3-dimethyl-1-(2-phenylcyclopropyl)piperidine
CID 174742418
N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694227
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
6-nitro-6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine
CID 58567903

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine?
The IUPAC name of 7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine (CID 165368297) is 7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine.
What is the SMILES notation for 7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine?
The canonical SMILES for 7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine is CC1(C)CN2CCCCC2C([N+](=O)[O-])C1c1ccccc1.
What is the InChIKey of 7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine?
The InChIKey is VHKNXOXHQLBQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2)12-18-11-7-6-10-14(18)16(19(20)21)15(17)13-8-4-3-5-9-13/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3.
What are the key properties of 7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine?
7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine has a molecular weight of 288.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine is sourced from PubChem (CID 165368297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).