3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H24N2O3 — CID 3148950

IUPAC3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2O3/c23-19(17-15-6-7-16(12-15)18(17)20(24)25)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,15-18H,8-13H2,(H,24,25)
InChIKeyHWGDPWQYIQOKHA-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.85
Rot. Bonds4

About 3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3148950) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3148950
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2O3/c23-19(17-15-6-7-16(12-15)18(17)20(24)25)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,15-18H,8-13H2,(H,24,25)
InChIKeyHWGDPWQYIQOKHA-UHFFFAOYSA-N
XLogP1.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-({[1-(4-Methylphenyl)propyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6465606
6-[(4-Benzyl-1-piperazinyl)carbonyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 2912153
3-[(2-Phenylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933024
3-(N-Benzylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 3728934
3-(1-Benzyl-piperidin-4-ylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 655174
3-(Benzylcarbamoyl)-7-(propan-2-ylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887451
3-{[(3-Phenylpropyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933389
3-[(Benzylamino)carbonyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2971886
3-{[4-(4-Fluorobenzyl)-1-piperazinyl]carbonyl}bicyclo[2.2.2]octane-2-carboxylic acid
CID 6467675
3-{[(2-Fluorobenzyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6468487
3-{[(4-Methylbenzyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931677
3-[(4-Cinnamyl-1-piperazinyl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5322459

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3148950) is 3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HWGDPWQYIQOKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-19(17-15-6-7-16(12-15)18(17)20(24)25)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,15-18H,8-13H2,(H,24,25).
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3148950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).