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

C38H46ClNO6 — CID 175770178

IUPACmethyl 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
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1CC2C[C@@H](C)COCc1ccc(OC)cc1)OCCCCO3
InChIInChI=1S/C38H46ClNO6/c1-26(24-44-25-27-9-11-32(42-2)12-10-27)19-29-20-28-21-34-35(46-18-5-4-17-45-34)23-33(28)37(29)13-15-38(16-14-37,36(41)43-3)40-31-8-6-7-30(39)22-31/h6-12,21-23,26,29,40H,4-5,13-20,24-25H2,1-3H3/t26-,29?,37?,38?/m1/s1
InChIKeyFEZGJIMTFQDGJN-ZIGCKLMMSA-N
MW648.24 g/mol
LogP8.15
Rot. Bonds10

About 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

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 (PubChem CID 175770178) has the molecular formula C38H46ClNO6 and a molecular weight of 648.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID175770178
Molecular FormulaC38H46ClNO6
Molecular Weight648.24 g/mol
Exact Mass647.30
IUPAC Namemethyl 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
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1CC2C[C@@H](C)COCc1ccc(OC)cc1)OCCCCO3
InChIInChI=1S/C38H46ClNO6/c1-26(24-44-25-27-9-11-32(42-2)12-10-27)19-29-20-28-21-34-35(46-18-5-4-17-45-34)23-33(28)37(29)13-15-38(16-14-37,36(41)43-3)40-31-8-6-7-30(39)22-31/h6-12,21-23,26,29,40H,4-5,13-20,24-25H2,1-3H3/t26-,29?,37?,38?/m1/s1
InChIKeyFEZGJIMTFQDGJN-ZIGCKLMMSA-N
XLogP8.15
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.24
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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 (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 (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
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 (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 (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 (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,5,6-tetrahydrocyclopenta[f][1]benzofuran-7,4'-cyclohexane]-1'-carboxylate
CID 164582233

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1CC2C[C@@H](C)COCc1ccc(OC)cc1)OCCCCO3.
What is the InChIKey of 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?
The InChIKey is FEZGJIMTFQDGJN-ZIGCKLMMSA-N. The full InChI is InChI=1S/C38H46ClNO6/c1-26(24-44-25-27-9-11-32(42-2)12-10-27)19-29-20-28-21-34-35(46-18-5-4-17-45-34)23-33(28)37(29)13-15-38(16-14-37,36(41)43-3)40-31-8-6-7-30(39)22-31/h6-12,21-23,26,29,40H,4-5,13-20,24-25H2,1-3H3/t26-,29?,37?,38?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 648.24 g/mol, XLogP of 8.15, 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)-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 is sourced from PubChem (CID 175770178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).