(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H22N2O7 — CID 1227845

IUPAC(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(C(=O)NNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyDPMRZNFQMHZCNZ-RYUDHWBXSA-N
MW378.38 g/mol
LogP1.14
Rot. Bonds6

About (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1227845) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1227845
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(C(=O)NNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyDPMRZNFQMHZCNZ-RYUDHWBXSA-N
XLogP1.14
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-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

N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
CID 6578542
1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea
CID 1358989
(1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126388202
3-methyl-5-propan-2-yl-N'-(3,4,5-trimethoxybenzoyl)-1,2-oxazole-4-carbohydrazide
CID 9273624
1-N',9-N'-bis(3,4,5-trimethoxybenzoyl)nonanedihydrazide
CID 3801032
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 8624992
(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39729016
6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3710979
N'-(3-cyclopentylpropanoyl)-3,4,5-trimethoxybenzohydrazide
CID 4043294
3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate
CID 155589810

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1227845) is (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1cc(C(=O)NNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc(OC)c1OC.
What is the InChIKey of (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DPMRZNFQMHZCNZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-/m0/s1.
What are the key properties of (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1227845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).