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

C20H23N3O3 — CID 40823466

IUPAC(1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)c1nccn1-c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C20H23N3O3/c1-13(2)18-21-11-12-23(18)15-9-7-14(8-10-15)22-19(24)16-5-3-4-6-17(16)20(25)26/h3-4,7-13,16-17H,5-6H2,1-2H3,(H,22,24)(H,25,26)/t16-,17+/m0/s1
InChIKeyWIPBFCXUAFUVES-DLBZAZTESA-N
MW353.42 g/mol
LogP3.60
Rot. Bonds5

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

(1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 40823466) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID40823466
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)c1nccn1-c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C20H23N3O3/c1-13(2)18-21-11-12-23(18)15-9-7-14(8-10-15)22-19(24)16-5-3-4-6-17(16)20(25)26/h3-4,7-13,16-17H,5-6H2,1-2H3,(H,22,24)(H,25,26)/t16-,17+/m0/s1
InChIKeyWIPBFCXUAFUVES-DLBZAZTESA-N
XLogP3.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40822981
(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
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
6-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56816645
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
(1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981703
(1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114052653
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
6-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950216

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 40823466) is (1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)c1nccn1-c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WIPBFCXUAFUVES-DLBZAZTESA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13(2)18-21-11-12-23(18)15-9-7-14(8-10-15)22-19(24)16-5-3-4-6-17(16)20(25)26/h3-4,7-13,16-17H,5-6H2,1-2H3,(H,22,24)(H,25,26)/t16-,17+/m0/s1.
What are the key properties of (1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[4-(2-propan-2-ylimidazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40823466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).