methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

C37H45ClN2O3 — CID 175964216

IUPACmethyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2C[C@@H](C)Cn1cc(C)c(=O)c2c1CCCC2C
InChIInChI=1S/C37H45ClN2O3/c1-24(22-40-23-26(3)34(41)33-25(2)9-7-14-32(33)40)19-28-20-27-10-5-6-13-31(27)36(28)15-17-37(18-16-36,35(42)43-4)39-30-12-8-11-29(38)21-30/h5-6,8,10-13,21,23-25,28,39H,7,9,14-20,22H2,1-4H3/t24-,25?,28?,36?,37?/m1/s1
InChIKeyKGJVHTHDVFDESO-NLUPVPPUSA-N
MW601.23 g/mol
LogP7.98
Rot. Bonds7

About methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 175964216) has the molecular formula C37H45ClN2O3 and a molecular weight of 601.23 g/mol. Its IUPAC name is methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
PubChem CID175964216
Molecular FormulaC37H45ClN2O3
Molecular Weight601.23 g/mol
Exact Mass600.31
IUPAC Namemethyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2C[C@@H](C)Cn1cc(C)c(=O)c2c1CCCC2C
InChIInChI=1S/C37H45ClN2O3/c1-24(22-40-23-26(3)34(41)33-25(2)9-7-14-32(33)40)19-28-20-27-10-5-6-13-31(27)36(28)15-17-37(18-16-36,35(42)43-4)39-30-12-8-11-29(38)21-30/h5-6,8,10-13,21,23-25,28,39H,7,9,14-20,22H2,1-4H3/t24-,25?,28?,36?,37?/m1/s1
InChIKeyKGJVHTHDVFDESO-NLUPVPPUSA-N
XLogP7.98
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.23
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918476
methyl (2S)-1'-(3-chloroanilino)-2-[(2R)-3-hydroxy-2-phenylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 175770141
methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164583154
(2R)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5S)-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918454
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 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164582026
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)-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
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S)-5-ethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582739
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
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582456
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

Frequently Asked Questions

What is the IUPAC name of methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (CID 175964216) is methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2C[C@@H](C)Cn1cc(C)c(=O)c2c1CCCC2C.
What is the InChIKey of methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
The InChIKey is KGJVHTHDVFDESO-NLUPVPPUSA-N. The full InChI is InChI=1S/C37H45ClN2O3/c1-24(22-40-23-26(3)34(41)33-25(2)9-7-14-32(33)40)19-28-20-27-10-5-6-13-31(27)36(28)15-17-37(18-16-36,35(42)43-4)39-30-12-8-11-29(38)21-30/h5-6,8,10-13,21,23-25,28,39H,7,9,14-20,22H2,1-4H3/t24-,25?,28?,36?,37?/m1/s1.
What are the key properties of methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 601.23 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 175964216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).