6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile

C25H27N3O2 — CID 163454243

IUPAC6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile
SMILESCCOc1cc(CN2CCC(C3=CCCC=C3)C2)ccc1Oc1ccc(C#N)cn1
InChIInChI=1S/C25H27N3O2/c1-2-29-24-14-19(8-10-23(24)30-25-11-9-20(15-26)16-27-25)17-28-13-12-22(18-28)21-6-4-3-5-7-21/h4,6-11,14,16,22H,2-3,5,12-13,17-18H2,1H3
InChIKeyBJCHAMJUVHERCA-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.24
Rot. Bonds7

About 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile

6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile (PubChem CID 163454243) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile
PubChem CID163454243
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile
SMILESCCOc1cc(CN2CCC(C3=CCCC=C3)C2)ccc1Oc1ccc(C#N)cn1
InChIInChI=1S/C25H27N3O2/c1-2-29-24-14-19(8-10-23(24)30-25-11-9-20(15-26)16-27-25)17-28-13-12-22(18-28)21-6-4-3-5-7-21/h4,6-11,14,16,22H,2-3,5,12-13,17-18H2,1H3
InChIKeyBJCHAMJUVHERCA-UHFFFAOYSA-N
XLogP5.24
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile with MolForge

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Related Compounds

PF-07038124
CID 148293990
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CT 1730; GR 259653X
CID 89809670
5-Hexyl-2-pyridin-2-yloxyphenol
CID 44450183
RG 13022
CID 5468216
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6-(4-Heptoxyphenyl)-3-pyridinecarbonitrile
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3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)pyridine
CID 25180306
(3,4-Dimethoxy-benzyl)-pyridin-4-ylmethyl-amine hydrochloride
CID 24746772
3-(3,4-Dimethoxyphenyl)-2-(pyridin-3-yl)acrylonitrile
CID 5353927

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile (CID 163454243) is 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile is CCOc1cc(CN2CCC(C3=CCCC=C3)C2)ccc1Oc1ccc(C#N)cn1.
What is the InChIKey of 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile?
The InChIKey is BJCHAMJUVHERCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-2-29-24-14-19(8-10-23(24)30-25-11-9-20(15-26)16-27-25)17-28-13-12-22(18-28)21-6-4-3-5-7-21/h4,6-11,14,16,22H,2-3,5,12-13,17-18H2,1H3.
What are the key properties of 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile?
6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile has a molecular weight of 401.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 163454243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).