2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide

C21H24N2O3 — CID 126814596

IUPAC2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide
SMILESN#CC1(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC12CCCC2
InChIInChI=1S/C21H24N2O3/c22-14-20(13-19(20)8-4-5-9-19)18(24)23-15-6-7-16-17(12-15)26-21(25-16)10-2-1-3-11-21/h6-7,12H,1-5,8-11,13H2,(H,23,24)
InChIKeyYJAIKQZRFPPMMY-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.53
Rot. Bonds2

About 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide

2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide (PubChem CID 126814596) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide
PubChem CID126814596
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide
SMILESN#CC1(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC12CCCC2
InChIInChI=1S/C21H24N2O3/c22-14-20(13-19(20)8-4-5-9-19)18(24)23-15-6-7-16-17(12-15)26-21(25-16)10-2-1-3-11-21/h6-7,12H,1-5,8-11,13H2,(H,23,24)
InChIKeyYJAIKQZRFPPMMY-UHFFFAOYSA-N
XLogP4.53
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide with MolForge

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Related Compounds

2-cyano-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)spiro[2.4]heptane-2-carboxamide
CID 128862639
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
(2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide
CID 129347182
(2R)-2-cyano-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)spiro[2.4]heptane-2-carboxamide
CID 129347074
2-(4-hydroxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 78837912
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021
N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502
5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
CID 29365310
3,5-dimethyl-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24646089
1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 80599421
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
CID 122074473

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide?
The IUPAC name of 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide (CID 126814596) is 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide is N#CC1(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC12CCCC2.
What is the InChIKey of 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide?
The InChIKey is YJAIKQZRFPPMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c22-14-20(13-19(20)8-4-5-9-19)18(24)23-15-6-7-16-17(12-15)26-21(25-16)10-2-1-3-11-21/h6-7,12H,1-5,8-11,13H2,(H,23,24).
What are the key properties of 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide?
2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 126814596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).