(1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H19N3O3 — CID 104962746

IUPAC(1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCc1ncc[nH]1
InChIInChI=1S/C14H19N3O3/c18-13(10-4-1-2-5-11(10)14(19)20)17-7-3-6-12-15-8-9-16-12/h1-2,8-11H,3-7H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m1/s1
InChIKeySUFSEMNWGXCIMU-MNOVXSKESA-N
MW277.32 g/mol
LogP1.13
Rot. Bonds6

About (1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962746) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962746
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCc1ncc[nH]1
InChIInChI=1S/C14H19N3O3/c18-13(10-4-1-2-5-11(10)14(19)20)17-7-3-6-12-15-8-9-16-12/h1-2,8-11H,3-7H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m1/s1
InChIKeySUFSEMNWGXCIMU-MNOVXSKESA-N
XLogP1.13
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
1-cyclobutyl-3-[3-(1H-imidazol-2-yl)propyl]urea
CID 116657997
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
N-[3-[2-(1H-imidazol-2-yl)ethylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 115620229
N-[3-(1H-imidazol-2-yl)propyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893830
2-(1H-imidazol-2-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978844
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43396446
2-(1H-imidazol-2-ylmethylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391069
N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide
CID 114105992
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea
CID 107653232

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962746) is (1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCc1ncc[nH]1.
What is the InChIKey of (1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SUFSEMNWGXCIMU-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19N3O3/c18-13(10-4-1-2-5-11(10)14(19)20)17-7-3-6-12-15-8-9-16-12/h1-2,8-11H,3-7H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[3-(1H-imidazol-2-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).