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

C29H36ClNO5 — CID 164582505

IUPACmethyl (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
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1C[C@@H]2C[C@@H](C)CO)OC[C@H](C)O3
InChIInChI=1S/C29H36ClNO5/c1-18(16-32)11-21-12-20-13-25-26(36-19(2)17-35-25)15-24(20)28(21)7-9-29(10-8-28,27(33)34-3)31-23-6-4-5-22(30)14-23/h4-6,13-15,18-19,21,31-32H,7-12,16-17H2,1-3H3/t18-,19+,21+,28?,29?/m1/s1
InChIKeyPQMIVUZBRROMOO-NZBQFODRSA-N
MW514.06 g/mol
LogP5.53
Rot. Bonds6

About 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

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 (PubChem CID 164582505) has the molecular formula C29H36ClNO5 and a molecular weight of 514.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID164582505
Molecular FormulaC29H36ClNO5
Molecular Weight514.06 g/mol
Exact Mass513.23
IUPAC Namemethyl (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
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1C[C@@H]2C[C@@H](C)CO)OC[C@H](C)O3
InChIInChI=1S/C29H36ClNO5/c1-18(16-32)11-21-12-20-13-25-26(36-19(2)17-35-25)15-24(20)28(21)7-9-29(10-8-28,27(33)34-3)31-23-6-4-5-22(30)14-23/h4-6,13-15,18-19,21,31-32H,7-12,16-17H2,1-3H3/t18-,19+,21+,28?,29?/m1/s1
InChIKeyPQMIVUZBRROMOO-NZBQFODRSA-N
XLogP5.53
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.06
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 (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)-6-[(2R)-3-hydroxy-2-methylpropyl]spiro[2,3,5,6-tetrahydrocyclopenta[f][1]benzofuran-7,4'-cyclohexane]-1'-carboxylate
CID 175770216
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 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)-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 (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 (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 (2S)-1'-(3-chloroanilino)-2-[(2R)-3-hydroxy-2-phenylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 175770141
1'-(3-chloroanilino)-4-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylic acid
CID 169274743
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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1C[C@@H]2C[C@@H](C)CO)OC[C@H](C)O3.
What is the InChIKey of 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?
The InChIKey is PQMIVUZBRROMOO-NZBQFODRSA-N. The full InChI is InChI=1S/C29H36ClNO5/c1-18(16-32)11-21-12-20-13-25-26(36-19(2)17-35-25)15-24(20)28(21)7-9-29(10-8-28,27(33)34-3)31-23-6-4-5-22(30)14-23/h4-6,13-15,18-19,21,31-32H,7-12,16-17H2,1-3H3/t18-,19+,21+,28?,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 514.06 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164582505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).