3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile

C26H26N4O — CID 68907889

IUPAC3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]nc(-c3ccc4cc(OCCN5CCCCCC5)ccc4c3)c2c1
InChIInChI=1S/C26H26N4O/c27-18-19-5-10-25-24(15-19)26(29-28-25)22-7-6-21-17-23(9-8-20(21)16-22)31-14-13-30-11-3-1-2-4-12-30/h5-10,15-17H,1-4,11-14H2,(H,28,29)
InChIKeyMZXIBUBTAVNUIB-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.51
Rot. Bonds5

About 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile

3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile (PubChem CID 68907889) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile.

Molecular Properties

Compound Name3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile
PubChem CID68907889
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]nc(-c3ccc4cc(OCCN5CCCCCC5)ccc4c3)c2c1
InChIInChI=1S/C26H26N4O/c27-18-19-5-10-25-24(15-19)26(29-28-25)22-7-6-21-17-23(9-8-20(21)16-22)31-14-13-30-11-3-1-2-4-12-30/h5-10,15-17H,1-4,11-14H2,(H,28,29)
InChIKeyMZXIBUBTAVNUIB-UHFFFAOYSA-N
XLogP5.51
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-morpholin-4-ylethoxy)phenyl]-1H-indazole-5-carbonitrile
CID 22480066
4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine
CID 11678075
3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 20789037
2-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36634426
3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole
CID 68937331
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
3-(2-piperidin-1-yl-4-pyridinyl)-5-propoxy-1H-indazole
CID 90400886
3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile
CID 69436639
4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile
CID 68849494
3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
CID 11577264
3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-N-(2-pyrrolidin-1-ylethyl)-1H-indazole-5-carboxamide
CID 74437257
4-methyl-3-(2-piperidin-1-ylethoxy)benzonitrile
CID 103760393

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile?
The IUPAC name of 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile (CID 68907889) is 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile.
What is the SMILES notation for 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile?
The canonical SMILES for 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile is N#Cc1ccc2[nH]nc(-c3ccc4cc(OCCN5CCCCCC5)ccc4c3)c2c1.
What is the InChIKey of 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile?
The InChIKey is MZXIBUBTAVNUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c27-18-19-5-10-25-24(15-19)26(29-28-25)22-7-6-21-17-23(9-8-20(21)16-22)31-14-13-30-11-3-1-2-4-12-30/h5-10,15-17H,1-4,11-14H2,(H,28,29).
What are the key properties of 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile?
3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile has a molecular weight of 410.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile is sourced from PubChem (CID 68907889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).