3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid

C18H16N2O5 — CID 167865000

IUPAC3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C1C(=O)NCc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C18H16N2O5/c21-16(13-14(17(22)23)15(13)18(24)25)20-9-10-1-3-11(4-2-10)12-5-7-19-8-6-12/h1-8,13-15H,9H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyKCFWBTFXHRMYIT-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.40
Rot. Bonds6

About 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid

3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid (PubChem CID 167865000) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid
PubChem CID167865000
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C1C(=O)NCc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C18H16N2O5/c21-16(13-14(17(22)23)15(13)18(24)25)20-9-10-1-3-11(4-2-10)12-5-7-19-8-6-12/h1-8,13-15H,9H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyKCFWBTFXHRMYIT-UHFFFAOYSA-N
XLogP1.40
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3R,4S)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1294276
(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879765
cis-(1S,2R)-2-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 676939
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 21177980
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 120942144
(1R,2S,3S,4S)-3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6593008
3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3564825
5-phenyl-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 110683582
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6611403

Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid?
The IUPAC name of 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid (CID 167865000) is 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid is O=C(O)C1C(C(=O)O)C1C(=O)NCc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid?
The InChIKey is KCFWBTFXHRMYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-16(13-14(17(22)23)15(13)18(24)25)20-9-10-1-3-11(4-2-10)12-5-7-19-8-6-12/h1-8,13-15H,9H2,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid?
3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 167865000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).