4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one

C17H22N2O3 — CID 122215815

IUPAC4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one
SMILESCC(=O)CC[C@@]1([N+](=O)[O-])CCCN2CCc3ccccc3[C@@H]21
InChIInChI=1S/C17H22N2O3/c1-13(20)7-10-17(19(21)22)9-4-11-18-12-8-14-5-2-3-6-15(14)16(17)18/h2-3,5-6,16H,4,7-12H2,1H3/t16-,17+/m1/s1
InChIKeySJGLSSQWWVIXGX-SJORKVTESA-N
MW302.37 g/mol
LogP2.76
Rot. Bonds4

About 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one

4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one (PubChem CID 122215815) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one
PubChem CID122215815
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one
SMILESCC(=O)CC[C@@]1([N+](=O)[O-])CCCN2CCc3ccccc3[C@@H]21
InChIInChI=1S/C17H22N2O3/c1-13(20)7-10-17(19(21)22)9-4-11-18-12-8-14-5-2-3-6-15(14)16(17)18/h2-3,5-6,16H,4,7-12H2,1H3/t16-,17+/m1/s1
InChIKeySJGLSSQWWVIXGX-SJORKVTESA-N
XLogP2.76
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one with MolForge

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Related Compounds

1-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)cyclopentan-1-ol
CID 11172302
(1R)-1-(3-oxobutyl)-3,4-dihydro-1H-naphthalen-2-one
CID 150600443
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxylic acid
CID 65069110
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
[(1R,12bR)-1-methyl-3,4,6,7,12,12b-hexahydro-2H-indeno[2,1-a]quinolizin-1-yl]methanol
CID 10308180
3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid
CID 116995626
8-(1,2,3,4-tetrahydronaphthalen-1-yl)octan-2-one
CID 141082859
5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 67824491
N,N-diethyl-1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-a]isoquinoline-3-carboxamide
CID 21126751
4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one
CID 102319492
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one?
The IUPAC name of 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one (CID 122215815) is 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one.
What is the SMILES notation for 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one?
The canonical SMILES for 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one is CC(=O)CC[C@@]1([N+](=O)[O-])CCCN2CCc3ccccc3[C@@H]21.
What is the InChIKey of 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one?
The InChIKey is SJGLSSQWWVIXGX-SJORKVTESA-N. The full InChI is InChI=1S/C17H22N2O3/c1-13(20)7-10-17(19(21)22)9-4-11-18-12-8-14-5-2-3-6-15(14)16(17)18/h2-3,5-6,16H,4,7-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one?
4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one has a molecular weight of 302.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one is sourced from PubChem (CID 122215815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).