(1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C25H29N3O3 — CID 981703

IUPAC(1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccccc1N1CCN(c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C25H29N3O3/c1-18-6-2-5-9-23(18)28-16-14-27(15-17-28)20-12-10-19(11-13-20)26-24(29)21-7-3-4-8-22(21)25(30)31/h2-6,9-13,21-22H,7-8,14-17H2,1H3,(H,26,29)(H,30,31)/t21-,22+/m1/s1
InChIKeyXPFKIOIITQCARG-YADHBBJMSA-N
MW419.53 g/mol
LogP3.93
Rot. Bonds5

About (1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 981703) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID981703
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccccc1N1CCN(c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C25H29N3O3/c1-18-6-2-5-9-23(18)28-16-14-27(15-17-28)20-12-10-19(11-13-20)26-24(29)21-7-3-4-8-22(21)25(30)31/h2-6,9-13,21-22H,7-8,14-17H2,1H3,(H,26,29)(H,30,31)/t21-,22+/m1/s1
InChIKeyXPFKIOIITQCARG-YADHBBJMSA-N
XLogP3.93
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958162
4-[4-(2-methylphenyl)piperazin-1-yl]-N-phenylbenzamide
CID 44527477
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7109014
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
4-(2-methylphenyl)-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111071
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
(1R,6S)-6-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982011
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
(1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7372088
1-(2-methylphenyl)-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113185955

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 981703) is (1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccccc1N1CCN(c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)CC1.
What is the InChIKey of (1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XPFKIOIITQCARG-YADHBBJMSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-6-2-5-9-23(18)28-16-14-27(15-17-28)20-12-10-19(11-13-20)26-24(29)21-7-3-4-8-22(21)25(30)31/h2-6,9-13,21-22H,7-8,14-17H2,1H3,(H,26,29)(H,30,31)/t21-,22+/m1/s1.
What are the key properties of (1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 981703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).