ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate

C21H23N3O2 — CID 68702088

IUPACethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc(N2CCCCCC2)c(C#N)c1
InChIInChI=1S/C21H23N3O2/c1-2-26-21(25)18-8-7-11-23-20(18)16-9-10-19(17(14-16)15-22)24-12-5-3-4-6-13-24/h7-11,14H,2-6,12-13H2,1H3
InChIKeyRSBFTGAJFRIPIY-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.18
Rot. Bonds4

About ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate

ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate (PubChem CID 68702088) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
PubChem CID68702088
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Nameethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc(N2CCCCCC2)c(C#N)c1
InChIInChI=1S/C21H23N3O2/c1-2-26-21(25)18-8-7-11-23-20(18)16-9-10-19(17(14-16)15-22)24-12-5-3-4-6-13-24/h7-11,14H,2-6,12-13H2,1H3
InChIKeyRSBFTGAJFRIPIY-UHFFFAOYSA-N
XLogP4.18
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096
ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
CID 59141051
ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate
CID 68705153
ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739
ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate
CID 68703730
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate
CID 71156736
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469370
ethyl 5-cyano-2-oxo-6-piperidin-1-yl-1H-pyridine-3-carboxylate
CID 14616716
2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 68701412

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate (CID 68702088) is ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1-c1ccc(N2CCCCCC2)c(C#N)c1.
What is the InChIKey of ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate?
The InChIKey is RSBFTGAJFRIPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-26-21(25)18-8-7-11-23-20(18)16-9-10-19(17(14-16)15-22)24-12-5-3-4-6-13-24/h7-11,14H,2-6,12-13H2,1H3.
What are the key properties of ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate?
ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate is sourced from PubChem (CID 68702088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).