(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C21H28N2O3 — CID 1149453

IUPAC(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H](C(=O)O)C1
InChIInChI=1S/C21H28N2O3/c1-15-12-18(19(21(25)26)13-16(15)2)20(24)23-10-8-22(9-11-23)14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyHQKSZMPYLDTIRF-OALUTQOASA-N
MW356.47 g/mol
LogP2.78
Rot. Bonds4

About (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 1149453) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID1149453
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H](C(=O)O)C1
InChIInChI=1S/C21H28N2O3/c1-15-12-18(19(21(25)26)13-16(15)2)20(24)23-10-8-22(9-11-23)14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyHQKSZMPYLDTIRF-OALUTQOASA-N
XLogP2.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic 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

3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 6469252
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 3132194
(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 91168088
(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942723
(4-aminooxolan-3-yl)-(4-benzylpiperazin-1-yl)methanone
CID 66240985
(1R,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99872547
1-(4-benzylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504526
(4-benzylpiperazin-1-yl)-(3-methylpyrrolidin-2-yl)methanone
CID 102776845
(1-benzyl-4-methylpyrrolidin-3-yl)-(4-methoxypiperazin-1-yl)methanone
CID 166256709

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 1149453) is (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HQKSZMPYLDTIRF-OALUTQOASA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15-12-18(19(21(25)26)13-16(15)2)20(24)23-10-8-22(9-11-23)14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1149453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).