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'}

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

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Related Compounds

Methyl 1-(2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidine-4-carboxylate
CID 2412045
6-{N-[4-(dimethylamino)phenyl]carbamoyl}cyclohex-3-enecarboxylic acid
CID 2932328
6-[(2,5-Dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2883747
3-methylbutyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate
CID 25205227
6-[[4-(4-Benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3520528
2-({4-[4-(2-Methylphenyl)-1-piperazinyl]anilino}carbonyl)cyclohexanecarboxylic acid
CID 11842118
6-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 162658899
2-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)cyclohexanecarboxylic acid
CID 2856877
US11292791, Example 135
CID 164514087
6-({[3-(1-Piperidinylcarbonyl)phenyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 2941891
6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 4126521
Sdccgsbi-0662809.P001
CID 134788711

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).