4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide

C22H26N4O3 — CID 86988126

IUPAC4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H26N4O3/c27-21(26-14-12-25(13-15-26)18-6-10-23-11-7-18)24-17-4-5-19-20(16-17)29-22(28-19)8-2-1-3-9-22/h4-7,10-11,16H,1-3,8-9,12-15H2,(H,24,27)
InChIKeyGPZGJEKTUIMOMS-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.87
Rot. Bonds2

About 4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide

4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide (PubChem CID 86988126) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide
PubChem CID86988126
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H26N4O3/c27-21(26-14-12-25(13-15-26)18-6-10-23-11-7-18)24-17-4-5-19-20(16-17)29-22(28-19)8-2-1-3-9-22/h4-7,10-11,16H,1-3,8-9,12-15H2,(H,24,27)
InChIKeyGPZGJEKTUIMOMS-UHFFFAOYSA-N
XLogP3.87
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-1-carboxamide
CID 86988125
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 9431269
N-(4-acetylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86920409
N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986916
4-morpholin-4-yl-4-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbutanamide
CID 17476459
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021
N-(4-ethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986398
N-(5-acetamido-2-methylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86994575
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yloxolane-2-carboxamide
CID 29365241
(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-1-carboxamide
CID 97074871
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
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

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide?
The IUPAC name of 4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide (CID 86988126) is 4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide?
The InChIKey is GPZGJEKTUIMOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-21(26-14-12-25(13-15-26)18-6-10-23-11-7-18)24-17-4-5-19-20(16-17)29-22(28-19)8-2-1-3-9-22/h4-7,10-11,16H,1-3,8-9,12-15H2,(H,24,27).
What are the key properties of 4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide?
4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperazine-1-carboxamide is sourced from PubChem (CID 86988126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).