3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H18N2O3 — CID 114954619

IUPAC3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccncc1CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H18N2O3/c1-9-4-5-17-7-12(9)8-18-15(19)13-10-2-3-11(6-10)14(13)16(20)21/h2-5,7,10-11,13-14H,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyHUMSJXGSCMNDEG-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.53
Rot. Bonds4

About 3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114954619) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114954619
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccncc1CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H18N2O3/c1-9-4-5-17-7-12(9)8-18-15(19)13-10-2-3-11(6-10)14(13)16(20)21/h2-5,7,10-11,13-14H,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyHUMSJXGSCMNDEG-UHFFFAOYSA-N
XLogP1.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 110483986
(1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51851294
(1R,2S,3S,4S)-3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6593008
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
(1R,2S,3R,4R)-3-[(2-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292046
(1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99773602
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235930
3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119121716
(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211060
(1R,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124715252
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 65245992

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114954619) is 3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccncc1CNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HUMSJXGSCMNDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9-4-5-17-7-12(9)8-18-15(19)13-10-2-3-11(6-10)14(13)16(20)21/h2-5,7,10-11,13-14H,6,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114954619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).