(1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C18H21N3O3 — CID 95738885

IUPAC(1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCn1ncc2ccccc21
InChIInChI=1S/C18H21N3O3/c22-17(14-7-2-3-8-15(14)18(23)24)19-10-5-11-21-16-9-4-1-6-13(16)12-20-21/h1-4,6,9,12,14-15H,5,7-8,10-11H2,(H,19,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyXJGKPBATMUITJF-CABCVRRESA-N
MW327.38 g/mol
LogP2.21
Rot. Bonds6

About (1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 95738885) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID95738885
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCn1ncc2ccccc21
InChIInChI=1S/C18H21N3O3/c22-17(14-7-2-3-8-15(14)18(23)24)19-10-5-11-21-16-9-4-1-6-13(16)12-20-21/h1-4,6,9,12,14-15H,5,7-8,10-11H2,(H,19,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyXJGKPBATMUITJF-CABCVRRESA-N
XLogP2.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(3-indazol-1-ylpropyl)-1-propan-2-ylpiperidine-4-carboxamide
CID 72845118
N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide
CID 121496739
(3R)-1-cyclopentyl-N-(3-indazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 97118781
(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962034
N-(3-indazol-1-ylpropyl)-3-methylsulfonylpropanamide
CID 131934698
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
(2R)-N-(3-indazol-1-ylpropyl)-2-(methanesulfonamido)propanamide
CID 124844866
N-(3-indazol-1-ylpropyl)-2-(methanesulfonamido)propanamide
CID 91837892
N-(3-indazol-1-ylpropyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 121367715
4-indazol-1-ylbutan-1-ol
CID 62142094
(1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 51699055
N-(3-indazol-1-ylpropyl)-6-oxo-1-phenylpyridine-3-carboxamide
CID 91954843

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 95738885) is (1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCn1ncc2ccccc21.
What is the InChIKey of (1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XJGKPBATMUITJF-CABCVRRESA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(14-7-2-3-8-15(14)18(23)24)19-10-5-11-21-16-9-4-1-6-13(16)12-20-21/h1-4,6,9,12,14-15H,5,7-8,10-11H2,(H,19,22)(H,23,24)/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 95738885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).