methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate

C21H23N3O2 — CID 71156736

IUPACmethyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(N3CCCCCCC3)c(C#N)c2)c1
InChIInChI=1S/C21H23N3O2/c1-26-21(25)17-9-10-23-19(14-17)16-7-8-20(18(13-16)15-22)24-11-5-3-2-4-6-12-24/h7-10,13-14H,2-6,11-12H2,1H3
InChIKeyJYONHUIBGJBDAL-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.18
Rot. Bonds3

About methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate

methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate (PubChem CID 71156736) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate
PubChem CID71156736
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namemethyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(N3CCCCCCC3)c(C#N)c2)c1
InChIInChI=1S/C21H23N3O2/c1-26-21(25)17-9-10-23-19(14-17)16-7-8-20(18(13-16)15-22)24-11-5-3-2-4-6-12-24/h7-10,13-14H,2-6,11-12H2,1H3
InChIKeyJYONHUIBGJBDAL-UHFFFAOYSA-N
XLogP4.18
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate (CID 71156736) is methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2ccc(N3CCCCCCC3)c(C#N)c2)c1.
What is the InChIKey of methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate?
The InChIKey is JYONHUIBGJBDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-26-21(25)17-9-10-23-19(14-17)16-7-8-20(18(13-16)15-22)24-11-5-3-2-4-6-12-24/h7-10,13-14H,2-6,11-12H2,1H3.
What are the key properties of methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate?
methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate is sourced from PubChem (CID 71156736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).