methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate

C36H43Cl2N3O4 — CID 164581925

IUPACmethyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc(OC)c(Cl)cc1CN2C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2
InChIInChI=1S/C36H43Cl2N3O4/c1-23(22-45-31-11-16-39-30-10-5-7-24(2)33(30)31)20-41-21-25-17-29(38)32(43-3)19-28(25)36(41)14-12-35(13-15-36,34(42)44-4)40-27-9-6-8-26(37)18-27/h6,8-9,11,16-19,23-24,40H,5,7,10,12-15,20-22H2,1-4H3/t23-,24-,35?,36?/m1/s1
InChIKeyGYCMUCITFMJGDJ-OHVUWXPASA-N
MW652.66 g/mol
LogP8.16
Rot. Bonds9

About methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate

methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 164581925) has the molecular formula C36H43Cl2N3O4 and a molecular weight of 652.66 g/mol. Its IUPAC name is methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate
PubChem CID164581925
Molecular FormulaC36H43Cl2N3O4
Molecular Weight652.66 g/mol
Exact Mass651.26
IUPAC Namemethyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc(OC)c(Cl)cc1CN2C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2
InChIInChI=1S/C36H43Cl2N3O4/c1-23(22-45-31-11-16-39-30-10-5-7-24(2)33(30)31)20-41-21-25-17-29(38)32(43-3)19-28(25)36(41)14-12-35(13-15-36,34(42)44-4)40-27-9-6-8-26(37)18-27/h6,8-9,11,16-19,23-24,40H,5,7,10,12-15,20-22H2,1-4H3/t23-,24-,35?,36?/m1/s1
InChIKeyGYCMUCITFMJGDJ-OHVUWXPASA-N
XLogP8.16
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate with MolForge

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Related Compounds

1'-(3-chloroanilino)-6-fluoro-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583296
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
methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770114
1'-(3-chloroanilino)-5,6-dimethyl-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274816
5-acetyl-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274571
(2R)-6,7-dichloro-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918514
(2R)-1'-(3-chloroanilino)-6-fluoro-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918523
methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583192
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-methylpropoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918531
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-phosphonooxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 170714245
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(sulfomethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 170714782
1'-(3-chloroanilino)-5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274862

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate (CID 164581925) is methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc(OC)c(Cl)cc1CN2C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2.
What is the InChIKey of methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate?
The InChIKey is GYCMUCITFMJGDJ-OHVUWXPASA-N. The full InChI is InChI=1S/C36H43Cl2N3O4/c1-23(22-45-31-11-16-39-30-10-5-7-24(2)33(30)31)20-41-21-25-17-29(38)32(43-3)19-28(25)36(41)14-12-35(13-15-36,34(42)44-4)40-27-9-6-8-26(37)18-27/h6,8-9,11,16-19,23-24,40H,5,7,10,12-15,20-22H2,1-4H3/t23-,24-,35?,36?/m1/s1.
What are the key properties of methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate?
methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 652.66 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1'-(3-chloroanilino)-5-methoxy-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1H-isoindole-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164581925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).