(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C23H30N2O3 — CID 91168088

IUPAC(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)N2CCN(CC=Cc3ccccc3)CC2)[C@H](C(=O)O)C1
InChIInChI=1S/C23H30N2O3/c1-17-15-20(21(23(27)28)16-18(17)2)22(26)25-13-11-24(12-14-25)10-6-9-19-7-4-3-5-8-19/h3-9,20-21H,10-16H2,1-2H3,(H,27,28)/t20-,21-/m1/s1
InChIKeyHDXDGJAFSMKENE-NHCUHLMSSA-N
MW382.50 g/mol
LogP3.29
Rot. Bonds5

About (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 91168088) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID91168088
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)N2CCN(CC=Cc3ccccc3)CC2)[C@H](C(=O)O)C1
InChIInChI=1S/C23H30N2O3/c1-17-15-20(21(23(27)28)16-18(17)2)22(26)25-13-11-24(12-14-25)10-6-9-19-7-4-3-5-8-19/h3-9,20-21H,10-16H2,1-2H3,(H,27,28)/t20-,21-/m1/s1
InChIKeyHDXDGJAFSMKENE-NHCUHLMSSA-N
XLogP3.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 3132194
(1S,6R)-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 6979724
(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149453
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
(1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124764073
(1S,2R,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720180
N-cyclohexyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 109132423
(1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124767591
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propylcyclohexane-1-carboxamide
CID 109144322
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 91168088) is (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)N2CCN(CC=Cc3ccccc3)CC2)[C@H](C(=O)O)C1.
What is the InChIKey of (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HDXDGJAFSMKENE-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-17-15-20(21(23(27)28)16-18(17)2)22(26)25-13-11-24(12-14-25)10-6-9-19-7-4-3-5-8-19/h3-9,20-21H,10-16H2,1-2H3,(H,27,28)/t20-,21-/m1/s1.
What are the key properties of (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 91168088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).