(1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C18H22N2O5 — CID 842393

IUPAC(1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(C(=O)NNC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H22N2O5/c1-10-8-14(15(18(23)24)9-11(10)2)17(22)20-19-16(21)12-4-6-13(25-3)7-5-12/h4-7,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyNGEVVYSYBSFGFI-CABCVRRESA-N
MW346.38 g/mol
LogP1.90
Rot. Bonds4

About (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 842393) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID842393
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(C(=O)NNC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H22N2O5/c1-10-8-14(15(18(23)24)9-11(10)2)17(22)20-19-16(21)12-4-6-13(25-3)7-5-12/h4-7,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyNGEVVYSYBSFGFI-CABCVRRESA-N
XLogP1.90
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-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

(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11889840
(1R,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 124714365
(1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27000371
N'-(cyclohex-3-ene-1-carbonyl)-4-methoxybenzohydrazide
CID 2843839
N'-(4-tert-butylcyclohexanecarbonyl)-4-methoxybenzohydrazide
CID 2090870
1-N',4-N'-bis(4-methoxybenzoyl)butanedihydrazide
CID 3140699
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
(3S)-N'-(4-methoxybenzoyl)-1-pyrimidin-2-ylpiperidine-3-carbohydrazide
CID 7435428
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
(1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1227808
(1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7438847

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 842393) is (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COc1ccc(C(=O)NNC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is NGEVVYSYBSFGFI-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N2O5/c1-10-8-14(15(18(23)24)9-11(10)2)17(22)20-19-16(21)12-4-6-13(25-3)7-5-12/h4-7,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 842393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).