(1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid

C15H17N3O2 — CID 104962934

IUPAC(1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCn1c([C@@H]2CC=CC[C@@H]2C(=O)O)nc2cnccc21
InChIInChI=1S/C15H17N3O2/c1-2-18-13-7-8-16-9-12(13)17-14(18)10-5-3-4-6-11(10)15(19)20/h3-4,7-11H,2,5-6H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyZTCSHDBLORMQNU-MNOVXSKESA-N
MW271.32 g/mol
LogP2.59
Rot. Bonds3

About (1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962934) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962934
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCn1c([C@@H]2CC=CC[C@@H]2C(=O)O)nc2cnccc21
InChIInChI=1S/C15H17N3O2/c1-2-18-13-7-8-16-9-12(13)17-14(18)10-5-3-4-6-11(10)15(19)20/h3-4,7-11H,2,5-6H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyZTCSHDBLORMQNU-MNOVXSKESA-N
XLogP2.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid (CID 104962934) is (1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid is CCn1c([C@@H]2CC=CC[C@@H]2C(=O)O)nc2cnccc21.
What is the InChIKey of (1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZTCSHDBLORMQNU-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-18-13-7-8-16-9-12(13)17-14(18)10-5-3-4-6-11(10)15(19)20/h3-4,7-11H,2,5-6H2,1H3,(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).