(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate

C14H15N2O4- — CID 7642768

IUPAC(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
SMILESO=C([O-])[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12
InChIInChI=1S/C14H16N2O4/c17-14(18)11-8-9-7-10(16(19)20)4-5-12(9)15-6-2-1-3-13(11)15/h4-5,7,11,13H,1-3,6,8H2,(H,17,18)/p-1/t11-,13+/m0/s1
InChIKeyRIKMSJBWDDECKT-WCQYABFASA-M
MW275.28 g/mol
LogP0.88
Rot. Bonds2

About (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate

(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate (PubChem CID 7642768) has the molecular formula C14H15N2O4- and a molecular weight of 275.28 g/mol. Its IUPAC name is (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate.

Molecular Properties

Compound Name(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
PubChem CID7642768
Molecular FormulaC14H15N2O4-
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
SMILESO=C([O-])[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12
InChIInChI=1S/C14H16N2O4/c17-14(18)11-8-9-7-10(16(19)20)4-5-12(9)15-6-2-1-3-13(11)15/h4-5,7,11,13H,1-3,6,8H2,(H,17,18)/p-1/t11-,13+/m0/s1
InChIKeyRIKMSJBWDDECKT-WCQYABFASA-M
XLogP0.88
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate with MolForge

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Related Compounds

(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
(4aR,5S)-N-[2-(dimethylamino)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93118824
(4aS,5R)-N-(furan-2-ylmethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31848552
(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123128
(4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31850834
(4aR,5R)-8-nitro-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123138
(4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31882508
(4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 51710022
[(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 31901145
(4aS,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31886625
(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 25312508
N-cyclohexyl-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803602

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate?
The IUPAC name of (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate (CID 7642768) is (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate.
What is the SMILES notation for (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate?
The canonical SMILES for (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate is O=C([O-])[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12.
What is the InChIKey of (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate?
The InChIKey is RIKMSJBWDDECKT-WCQYABFASA-M. The full InChI is InChI=1S/C14H16N2O4/c17-14(18)11-8-9-7-10(16(19)20)4-5-12(9)15-6-2-1-3-13(11)15/h4-5,7,11,13H,1-3,6,8H2,(H,17,18)/p-1/t11-,13+/m0/s1.
What are the key properties of (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate?
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate has a molecular weight of 275.28 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate is sourced from PubChem (CID 7642768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).