1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C38H45ClN2O4 — CID 175770105

IUPAC1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCc1cc([C@@H](C)O)cc2c1C=C(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C21CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1
InChIInChI=1S/C38H45ClN2O4/c1-23(22-45-34-11-16-40-33-10-5-7-24(2)35(33)34)17-28-20-31-25(3)18-27(26(4)42)19-32(31)37(28)12-14-38(15-13-37,36(43)44)41-30-9-6-8-29(39)21-30/h6,8-9,11,16,18-21,23-24,26,41-42H,5,7,10,12-15,17,22H2,1-4H3,(H,43,44)/t23-,24-,26-,37?,38?/m1/s1
InChIKeyGGIVCKXXWVEAEX-NGBTVGFASA-N
MW629.24 g/mol
LogP8.79
Rot. Bonds9

About 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 175770105) has the molecular formula C38H45ClN2O4 and a molecular weight of 629.24 g/mol. Its IUPAC name is 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID175770105
Molecular FormulaC38H45ClN2O4
Molecular Weight629.24 g/mol
Exact Mass628.31
IUPAC Name1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCc1cc([C@@H](C)O)cc2c1C=C(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C21CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1
InChIInChI=1S/C38H45ClN2O4/c1-23(22-45-34-11-16-40-33-10-5-7-24(2)35(33)34)17-28-20-31-25(3)18-27(26(4)42)19-32(31)37(28)12-14-38(15-13-37,36(43)44)41-30-9-6-8-29(39)21-30/h6,8-9,11,16,18-21,23-24,26,41-42H,5,7,10,12-15,17,22H2,1-4H3,(H,43,44)/t23-,24-,26-,37?,38?/m1/s1
InChIKeyGGIVCKXXWVEAEX-NGBTVGFASA-N
XLogP8.79
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.24
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid with MolForge

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Related Compounds

1-(3-chloroanilino)-6'-formyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 171918556
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
(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
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
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
1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 169274674
(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
(2S)-1'-(3-chloroanilino)-5-[1-hydroxy-2-[methyl(4-phenylbutyl)amino]ethyl]-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 170714623

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 175770105) is 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is Cc1cc([C@@H](C)O)cc2c1C=C(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C21CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1.
What is the InChIKey of 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is GGIVCKXXWVEAEX-NGBTVGFASA-N. The full InChI is InChI=1S/C38H45ClN2O4/c1-23(22-45-34-11-16-40-33-10-5-7-24(2)35(33)34)17-28-20-31-25(3)18-27(26(4)42)19-32(31)37(28)12-14-38(15-13-37,36(43)44)41-30-9-6-8-29(39)21-30/h6,8-9,11,16,18-21,23-24,26,41-42H,5,7,10,12-15,17,22H2,1-4H3,(H,43,44)/t23-,24-,26-,37?,38?/m1/s1.
What are the key properties of 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 629.24 g/mol, XLogP of 8.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-6'-[(1R)-1-hydroxyethyl]-4'-methyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 175770105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).