2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid

C24H32N2O4 — CID 21476358

IUPAC2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCc1ccccc1N1CCN(C(=O)C2(CC(=O)O)C(=O)C3(C)CCC2C3(C)C)CC1
InChIInChI=1S/C24H32N2O4/c1-16-7-5-6-8-17(16)25-11-13-26(14-12-25)21(30)24(15-19(27)28)18-9-10-23(4,20(24)29)22(18,2)3/h5-8,18H,9-15H2,1-4H3,(H,27,28)
InChIKeyUWRXDWAXGLCOGR-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.13
Rot. Bonds4

About 2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid

2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 21476358) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
PubChem CID21476358
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCc1ccccc1N1CCN(C(=O)C2(CC(=O)O)C(=O)C3(C)CCC2C3(C)C)CC1
InChIInChI=1S/C24H32N2O4/c1-16-7-5-6-8-17(16)25-11-13-26(14-12-25)21(30)24(15-19(27)28)18-9-10-23(4,20(24)29)22(18,2)3/h5-8,18H,9-15H2,1-4H3,(H,27,28)
InChIKeyUWRXDWAXGLCOGR-UHFFFAOYSA-N
XLogP3.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-(2-methylphenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone
CID 63141362
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 60662805
[4-(2-methylphenyl)piperazin-1-yl]-(3-methylpiperidin-3-yl)methanone
CID 119946184
(2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone
CID 70713244
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078
1-[4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9152764
2-(cyclopropylmethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 61254430
2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid
CID 117024644
1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dipropylcyclopropane-1-carboxamide
CID 108978811
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9225091

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
The IUPAC name of 2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid (CID 21476358) is 2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid.
What is the SMILES notation for 2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
The canonical SMILES for 2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid is Cc1ccccc1N1CCN(C(=O)C2(CC(=O)O)C(=O)C3(C)CCC2C3(C)C)CC1.
What is the InChIKey of 2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
The InChIKey is UWRXDWAXGLCOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-16-7-5-6-8-17(16)25-11-13-26(14-12-25)21(30)24(15-19(27)28)18-9-10-23(4,20(24)29)22(18,2)3/h5-8,18H,9-15H2,1-4H3,(H,27,28).
What are the key properties of 2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid has a molecular weight of 412.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,7-trimethyl-2-[4-(2-methylphenyl)piperazine-1-carbonyl]-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 21476358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).