6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C19H22N2O5 — CID 5312017

IUPAC6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)N1CCCc2cc(NC(=O)C3CC=CCC3C(=O)O)ccc21
InChIInChI=1S/C19H22N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,20,22)(H,23,24)
InChIKeyKPFUFQIEFZZIBO-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.81
Rot. Bonds3

About 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 5312017) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID5312017
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)N1CCCc2cc(NC(=O)C3CC=CCC3C(=O)O)ccc21
InChIInChI=1S/C19H22N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,20,22)(H,23,24)
InChIKeyKPFUFQIEFZZIBO-UHFFFAOYSA-N
XLogP2.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 5312017) is 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)N1CCCc2cc(NC(=O)C3CC=CCC3C(=O)O)ccc21.
What is the InChIKey of 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KPFUFQIEFZZIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 5312017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).