6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile

C18H17N3O2 — CID 52560304

IUPAC6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile
SMILESN#Cc1ccc(Nc2ccc3c(c2)OC2(CCCCC2)O3)nc1
InChIInChI=1S/C18H17N3O2/c19-11-13-4-7-17(20-12-13)21-14-5-6-15-16(10-14)23-18(22-15)8-2-1-3-9-18/h4-7,10,12H,1-3,8-9H2,(H,20,21)
InChIKeyUGJIMAOQIGYMHP-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.13
Rot. Bonds2

About 6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile

6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile (PubChem CID 52560304) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile
PubChem CID52560304
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile
SMILESN#Cc1ccc(Nc2ccc3c(c2)OC2(CCCCC2)O3)nc1
InChIInChI=1S/C18H17N3O2/c19-11-13-4-7-17(20-12-13)21-14-5-6-15-16(10-14)23-18(22-15)8-2-1-3-9-18/h4-7,10,12H,1-3,8-9H2,(H,20,21)
InChIKeyUGJIMAOQIGYMHP-UHFFFAOYSA-N
XLogP4.13
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile?
The IUPAC name of 6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile (CID 52560304) is 6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile?
The canonical SMILES for 6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile is N#Cc1ccc(Nc2ccc3c(c2)OC2(CCCCC2)O3)nc1.
What is the InChIKey of 6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile?
The InChIKey is UGJIMAOQIGYMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-11-13-4-7-17(20-12-13)21-14-5-6-15-16(10-14)23-18(22-15)8-2-1-3-9-18/h4-7,10,12H,1-3,8-9H2,(H,20,21).
What are the key properties of 6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile?
6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile has a molecular weight of 307.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 52560304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).