6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid

C21H23NO7 — CID 142632197

IUPAC6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid
SMILESCCCN(C(=O)C1C2C=CC(C(C(=O)O)C2C(=O)O)C1C(=O)O)c1ccccc1
InChIInChI=1S/C21H23NO7/c1-2-10-22(11-6-4-3-5-7-11)18(23)14-12-8-9-13(15(14)19(24)25)17(21(28)29)16(12)20(26)27/h3-9,12-17H,2,10H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyQKUCYARKWKQARP-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.96
Rot. Bonds7

About 6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid

6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid (PubChem CID 142632197) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid.

Molecular Properties

Compound Name6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid
PubChem CID142632197
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid
SMILESCCCN(C(=O)C1C2C=CC(C(C(=O)O)C2C(=O)O)C1C(=O)O)c1ccccc1
InChIInChI=1S/C21H23NO7/c1-2-10-22(11-6-4-3-5-7-11)18(23)14-12-8-9-13(15(14)19(24)25)17(21(28)29)16(12)20(26)27/h3-9,12-17H,2,10H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyQKUCYARKWKQARP-UHFFFAOYSA-N
XLogP1.96
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-phenyl-N-propylpropanamide
CID 118001559
(2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945334
N-(3-methylbuta-1,3-dien-2-yl)-N-propylaniline
CID 129113353
cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid
CID 51863308
4-[ethyl(phenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784653
octyl(phenyl)carbamic acid
CID 54301990
1-phenyl-1-propyl-3-pyridin-4-ylurea
CID 134101956
(E)-3-(4-methylphenyl)-N-phenyl-N-propylprop-2-enamide
CID 126607669
N-hexyl-N-phenylacetamide
CID 13217997
2-amino-N-butyl-N-phenylcyclopentane-1-carboxamide
CID 64850280
(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663934
2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048183

Frequently Asked Questions

What is the IUPAC name of 6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid?
The IUPAC name of 6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid (CID 142632197) is 6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid.
What is the SMILES notation for 6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid?
The canonical SMILES for 6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid is CCCN(C(=O)C1C2C=CC(C(C(=O)O)C2C(=O)O)C1C(=O)O)c1ccccc1.
What is the InChIKey of 6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid?
The InChIKey is QKUCYARKWKQARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-2-10-22(11-6-4-3-5-7-11)18(23)14-12-8-9-13(15(14)19(24)25)17(21(28)29)16(12)20(26)27/h3-9,12-17H,2,10H2,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid?
6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[phenyl(propyl)carbamoyl]bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid is sourced from PubChem (CID 142632197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).