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

C35H41ClFN3O4 — CID 164583296

IUPAC1'-(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
SMILESCOc1cc2c(cc1F)CN(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C21CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1
InChIInChI=1S/C35H41ClFN3O4/c1-22(21-44-30-10-15-38-29-9-4-6-23(2)32(29)30)19-40-20-24-16-28(37)31(43-3)18-27(24)35(40)13-11-34(12-14-35,33(41)42)39-26-8-5-7-25(36)17-26/h5,7-8,10,15-18,22-23,39H,4,6,9,11-14,19-21H2,1-3H3,(H,41,42)/t22-,23-,34?,35?/m1/s1
InChIKeyNIJXWMLFUGFCKW-KBYNRNDGSA-N
MW622.18 g/mol
LogP7.56
Rot. Bonds9

About 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

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 (PubChem CID 164583296) has the molecular formula C35H41ClFN3O4 and a molecular weight of 622.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-(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
PubChem CID164583296
Molecular FormulaC35H41ClFN3O4
Molecular Weight622.18 g/mol
Exact Mass621.28
IUPAC Name1'-(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
SMILESCOc1cc2c(cc1F)CN(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C21CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1
InChIInChI=1S/C35H41ClFN3O4/c1-22(21-44-30-10-15-38-29-9-4-6-23(2)32(29)30)19-40-20-24-16-28(37)31(43-3)18-27(24)35(40)13-11-34(12-14-35,33(41)42)39-26-8-5-7-25(36)17-26/h5,7-8,10,15-18,22-23,39H,4,6,9,11-14,19-21H2,1-3H3,(H,41,42)/t22-,23-,34?,35?/m1/s1
InChIKeyNIJXWMLFUGFCKW-KBYNRNDGSA-N
XLogP7.56
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.18
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
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
(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
(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
(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
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
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[[methyl(propan-2-yl)amino]methyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 170714679
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1F)CN(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-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?
The InChIKey is NIJXWMLFUGFCKW-KBYNRNDGSA-N. The full InChI is InChI=1S/C35H41ClFN3O4/c1-22(21-44-30-10-15-38-29-9-4-6-23(2)32(29)30)19-40-20-24-16-28(37)31(43-3)18-27(24)35(40)13-11-34(12-14-35,33(41)42)39-26-8-5-7-25(36)17-26/h5,7-8,10,15-18,22-23,39H,4,6,9,11-14,19-21H2,1-3H3,(H,41,42)/t22-,23-,34?,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 622.18 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164583296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).