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

C21H25ClN2O4 — CID 156852144

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate
CID 166743816
methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 146192972
7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid
CID 146193022
methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate
CID 170420764
methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126682972
methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate
CID 126481845
methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate
CID 170420766
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride
CID 162436381
7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
CID 146198360
methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
CID 126481995
7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
CID 156852123
[(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone
CID 175667676

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).