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

C19H22N2O3 — CID 3842224

IUPAC3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H22N2O3/c22-18(16-13-6-7-14(12-13)17(16)19(23)24)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h1-7,13-14,16-17H,8-12H2,(H,23,24)
InChIKeyQMHQDRHBKIXVMT-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.86
Rot. Bonds3

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

3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3842224) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3842224
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H22N2O3/c22-18(16-13-6-7-14(12-13)17(16)19(23)24)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h1-7,13-14,16-17H,8-12H2,(H,23,24)
InChIKeyQMHQDRHBKIXVMT-UHFFFAOYSA-N
XLogP1.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3842224) is 3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QMHQDRHBKIXVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-18(16-13-6-7-14(12-13)17(16)19(23)24)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h1-7,13-14,16-17H,8-12H2,(H,23,24).
What are the key properties of 3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3842224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).