methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

C26H33FN2O6 — CID 177299651

IUPACmethyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(F)c1C1(C#N)CC1)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C26H33FN2O6/c1-14-17(22(30)32-6)18(26(13-28)11-12-26)19(27)21-20(14)33-25(5,34-21)15-7-9-16(10-8-15)29-23(31)35-24(2,3)4/h15-16H,7-12H2,1-6H3,(H,29,31)
InChIKeyAEIYPKJFGNPCGJ-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.05
Rot. Bonds4

About methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 177299651) has the molecular formula C26H33FN2O6 and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
PubChem CID177299651
Molecular FormulaC26H33FN2O6
Molecular Weight488.56 g/mol
Exact Mass488.23
IUPAC Namemethyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(F)c1C1(C#N)CC1)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C26H33FN2O6/c1-14-17(22(30)32-6)18(26(13-28)11-12-26)19(27)21-20(14)33-25(5,34-21)15-7-9-16(10-8-15)29-23(31)35-24(2,3)4/h15-16H,7-12H2,1-6H3,(H,29,31)
InChIKeyAEIYPKJFGNPCGJ-UHFFFAOYSA-N
XLogP5.05
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482177
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate
CID 167261752
methyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazine-2-carboxylate
CID 67218078
methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 175964032
tert-butyl N-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]carbamate
CID 103948953
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
tert-butyl N-[4-(2,2-dimethylpropanoyl)cyclohexyl]carbamate
CID 59470733
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[4-[(3,3-dimethylcyclopentyl)amino]cyclohexyl]carbamate
CID 103949188
tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
CID 107629945

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (CID 177299651) is methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1c(C)c2c(c(F)c1C1(C#N)CC1)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is AEIYPKJFGNPCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O6/c1-14-17(22(30)32-6)18(26(13-28)11-12-26)19(27)21-20(14)33-25(5,34-21)15-7-9-16(10-8-15)29-23(31)35-24(2,3)4/h15-16H,7-12H2,1-6H3,(H,29,31).
What are the key properties of methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 177299651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).