3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid

C18H28N2O4 — CID 6380983

IUPAC3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid
SMILESCC12CCC3C(CC/C(=N\O)C3(C)CCC(=O)O)C1CCC(=O)N2
InChIInChI=1S/C18H28N2O4/c1-17(9-8-16(22)23)12-7-10-18(2)13(4-6-15(21)19-18)11(12)3-5-14(17)20-24/h11-13,24H,3-10H2,1-2H3,(H,19,21)(H,22,23)/b20-14+
InChIKeyXLNOITMIBRIXKJ-XSFVSMFZSA-N
MW336.43 g/mol
LogP2.79
Rot. Bonds3

About 3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid

3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid (PubChem CID 6380983) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid
PubChem CID6380983
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid
SMILESCC12CCC3C(CC/C(=N\O)C3(C)CCC(=O)O)C1CCC(=O)N2
InChIInChI=1S/C18H28N2O4/c1-17(9-8-16(22)23)12-7-10-18(2)13(4-6-15(21)19-18)11(12)3-5-14(17)20-24/h11-13,24H,3-10H2,1-2H3,(H,19,21)(H,22,23)/b20-14+
InChIKeyXLNOITMIBRIXKJ-XSFVSMFZSA-N
XLogP2.79
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid?
The IUPAC name of 3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid (CID 6380983) is 3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid.
What is the SMILES notation for 3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid?
The canonical SMILES for 3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid is CC12CCC3C(CC/C(=N\O)C3(C)CCC(=O)O)C1CCC(=O)N2.
What is the InChIKey of 3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid?
The InChIKey is XLNOITMIBRIXKJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-17(9-8-16(22)23)12-7-10-18(2)13(4-6-15(21)19-18)11(12)3-5-14(17)20-24/h11-13,24H,3-10H2,1-2H3,(H,19,21)(H,22,23)/b20-14+.
What are the key properties of 3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid?
3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid has a molecular weight of 336.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid is sourced from PubChem (CID 6380983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).