(2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid

C18H29NO5 — CID 51062041

IUPAC(2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid
SMILESCCC1C(=O)N2CCC3CC(OC)C(OC)CC3[C@@H]2C[C@@H]1C(=O)O
InChIInChI=1S/C18H29NO5/c1-4-11-13(18(21)22)8-14-12-9-16(24-3)15(23-2)7-10(12)5-6-19(14)17(11)20/h10-16H,4-9H2,1-3H3,(H,21,22)/t10?,11?,12?,13-,14-,15?,16?/m0/s1
InChIKeyVFCPLZFIKCOYQN-WDZRWEBESA-N
MW339.43 g/mol
LogP1.77
Rot. Bonds4

About (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid

(2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid (PubChem CID 51062041) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid
PubChem CID51062041
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name(2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid
SMILESCCC1C(=O)N2CCC3CC(OC)C(OC)CC3[C@@H]2C[C@@H]1C(=O)O
InChIInChI=1S/C18H29NO5/c1-4-11-13(18(21)22)8-14-12-9-16(24-3)15(23-2)7-10(12)5-6-19(14)17(11)20/h10-16H,4-9H2,1-3H3,(H,21,22)/t10?,11?,12?,13-,14-,15?,16?/m0/s1
InChIKeyVFCPLZFIKCOYQN-WDZRWEBESA-N
XLogP1.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid with MolForge

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Related Compounds

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2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
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(1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid
CID 130777487
2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid
CID 90154627
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CID 62086274
2-(3-ethylcyclohexyl)cyclohexane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid?
The IUPAC name of (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid (CID 51062041) is (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid.
What is the SMILES notation for (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid?
The canonical SMILES for (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid is CCC1C(=O)N2CCC3CC(OC)C(OC)CC3[C@@H]2C[C@@H]1C(=O)O.
What is the InChIKey of (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid?
The InChIKey is VFCPLZFIKCOYQN-WDZRWEBESA-N. The full InChI is InChI=1S/C18H29NO5/c1-4-11-13(18(21)22)8-14-12-9-16(24-3)15(23-2)7-10(12)5-6-19(14)17(11)20/h10-16H,4-9H2,1-3H3,(H,21,22)/t10?,11?,12?,13-,14-,15?,16?/m0/s1.
What are the key properties of (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid?
(2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid has a molecular weight of 339.43 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid is sourced from PubChem (CID 51062041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).