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Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

C21H25ClN2O4 — CID 156852144

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC3(C#N)CC3)CC1)O2
InChIInChI=1S/C21H25ClN2O4/c1-13-15(19(25)26-3)10-16(22)18-17(13)27-20(2,28-18)14-4-8-24(9-5-14)12-21(11-23)6-7-21/h10,14H,4-9,12H2,1-3H3
InChIKeyJSSQEQHFVBHWIF-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.94
Rot. Bonds4

About Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate

Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 156852144) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound NameMethyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID156852144
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Namemethyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC3(C#N)CC3)CC1)O2
InChIInChI=1S/C21H25ClN2O4/c1-13-15(19(25)26-3)10-16(22)18-17(13)27-20(2,28-18)14-4-8-24(9-5-14)12-21(11-23)6-7-21/h10,14H,4-9,12H2,1-3H3
InChIKeyJSSQEQHFVBHWIF-UHFFFAOYSA-N
XLogP3.94
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate (CID 156852144) is methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC3(C#N)CC3)CC1)O2.
What is the InChIKey of Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is JSSQEQHFVBHWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-13-15(19(25)26-3)10-16(22)18-17(13)27-20(2,28-18)14-4-8-24(9-5-14)12-21(11-23)6-7-21/h10,14H,4-9,12H2,1-3H3.
What are the key properties of Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate?
Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 404.89 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 156852144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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