methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate

C35H40ClNO6 — CID 164583246

IUPACmethyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1CC2C[C@@H](C)COCc1ccc(OC)cc1)OCO3
InChIInChI=1S/C35H40ClNO6/c1-23(20-41-21-24-7-9-29(39-2)10-8-24)15-26-16-25-17-31-32(43-22-42-31)19-30(25)34(26)11-13-35(14-12-34,33(38)40-3)37-28-6-4-5-27(36)18-28/h4-10,17-19,23,26,37H,11-16,20-22H2,1-3H3/t23-,26?,34?,35?/m1/s1
InChIKeyGWRHYWXBAVZRGF-OMCBLNQTSA-N
MW606.16 g/mol
LogP7.33
Rot. Bonds10

About methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate

methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate (PubChem CID 164583246) has the molecular formula C35H40ClNO6 and a molecular weight of 606.16 g/mol. Its IUPAC name is methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate
PubChem CID164583246
Molecular FormulaC35H40ClNO6
Molecular Weight606.16 g/mol
Exact Mass605.25
IUPAC Namemethyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1CC2C[C@@H](C)COCc1ccc(OC)cc1)OCO3
InChIInChI=1S/C35H40ClNO6/c1-23(20-41-21-24-7-9-29(39-2)10-8-24)15-26-16-25-17-31-32(43-22-42-31)19-30(25)34(26)11-13-35(14-12-34,33(38)40-3)37-28-6-4-5-27(36)18-28/h4-10,17-19,23,26,37H,11-16,20-22H2,1-3H3/t23-,26?,34?,35?/m1/s1
InChIKeyGWRHYWXBAVZRGF-OMCBLNQTSA-N
XLogP7.33
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.16
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate with MolForge

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Related Compounds

methyl 1'-(3-chloroanilino)-5-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[10,15-dioxatricyclo[7.6.0.03,7]pentadeca-1(9),2,7-triene-4,4'-cyclohexane]-1'-carboxylate
CID 175770178
methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate
CID 164582967
methyl (3S,7S)-1'-(3-chloroanilino)-7-[(2R)-3-hydroxy-2-methylpropyl]-3-methylspiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate
CID 164582505
methyl (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-3-hydroxy-2-methylpropyl]-3-methylspiro[2,3,6,7-tetrahydrocyclopenta[g][1,4]benzodioxine-8,4'-cyclohexane]-1'-carboxylate
CID 175770143
methyl (6S)-1'-(3-chloroanilino)-6-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate
CID 164583681
methyl 1'-(3-chloroanilino)-6-[(2R)-3-hydroxy-2-methylpropyl]spiro[2,3,5,6-tetrahydrocyclopenta[f][1]benzofuran-7,4'-cyclohexane]-1'-carboxylate
CID 175770216
methyl (4S,8S)-1'-(3-chloroanilino)-8-[(2R)-3-hydroxy-2-methylpropyl]-4-methylspiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylate
CID 164583674
methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate
CID 164582731
methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164582798
methyl (2S)-1'-(3-chloroanilino)-5,6-difluoro-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 175770125
methyl (7S)-1'-(3-chloroanilino)-7-[(2R)-3-[[(5R,8R)-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate
CID 175770269
1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium
CID 164581893

Frequently Asked Questions

What is the IUPAC name of methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate (CID 164583246) is methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1CC2C[C@@H](C)COCc1ccc(OC)cc1)OCO3.
What is the InChIKey of methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate?
The InChIKey is GWRHYWXBAVZRGF-OMCBLNQTSA-N. The full InChI is InChI=1S/C35H40ClNO6/c1-23(20-41-21-24-7-9-29(39-2)10-8-24)15-26-16-25-17-31-32(43-22-42-31)19-30(25)34(26)11-13-35(14-12-34,33(38)40-3)37-28-6-4-5-27(36)18-28/h4-10,17-19,23,26,37H,11-16,20-22H2,1-3H3/t23-,26?,34?,35?/m1/s1.
What are the key properties of methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate?
methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate has a molecular weight of 606.16 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164583246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).