6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C26H29N3O4 — CID 5079713

IUPAC6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)c1
InChIInChI=1S/C26H29N3O4/c1-18-7-6-8-19(17-18)28-13-15-29(16-14-28)25(31)22-11-4-5-12-23(22)27-24(30)20-9-2-3-10-21(20)26(32)33/h2-8,11-12,17,20-21H,9-10,13-16H2,1H3,(H,27,30)(H,32,33)
InChIKeyILQCJXOWVVXPGM-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.56
Rot. Bonds5

About 6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 5079713) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID5079713
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)c1
InChIInChI=1S/C26H29N3O4/c1-18-7-6-8-19(17-18)28-13-15-29(16-14-28)25(31)22-11-4-5-12-23(22)27-24(30)20-9-2-3-10-21(20)26(32)33/h2-8,11-12,17,20-21H,9-10,13-16H2,1H3,(H,27,30)(H,32,33)
InChIKeyILQCJXOWVVXPGM-UHFFFAOYSA-N
XLogP3.56
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 5079713) is 6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)c1.
What is the InChIKey of 6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ILQCJXOWVVXPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-18-7-6-8-19(17-18)28-13-15-29(16-14-28)25(31)22-11-4-5-12-23(22)27-24(30)20-9-2-3-10-21(20)26(32)33/h2-8,11-12,17,20-21H,9-10,13-16H2,1H3,(H,27,30)(H,32,33).
What are the key properties of 6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 5079713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).