(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

C35H39Cl3N2O3 — CID 171918514

IUPAC(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
SMILESC[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@@H]1Cc2c(ccc(Cl)c2Cl)C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C35H39Cl3N2O3/c1-21(20-43-30-11-16-39-29-8-3-5-22(2)31(29)30)17-23-18-26-27(9-10-28(37)32(26)38)34(23)12-14-35(15-13-34,33(41)42)40-25-7-4-6-24(36)19-25/h4,6-7,9-11,16,19,21-23,40H,3,5,8,12-15,17-18,20H2,1-2H3,(H,41,42)/t21-,22-,23-,34?,35?/m1/s1
InChIKeyJDICVJKNLZBHBN-QOGTXDMCSA-N
MW642.07 g/mol
LogP9.51
Rot. Bonds8

About (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

(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 (PubChem CID 171918514) has the molecular formula C35H39Cl3N2O3 and a molecular weight of 642.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171918514
Molecular FormulaC35H39Cl3N2O3
Molecular Weight642.07 g/mol
Exact Mass640.20
IUPAC Name(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
SMILESC[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@@H]1Cc2c(ccc(Cl)c2Cl)C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C35H39Cl3N2O3/c1-21(20-43-30-11-16-39-29-8-3-5-22(2)31(29)30)17-23-18-26-27(9-10-28(37)32(26)38)34(23)12-14-35(15-13-34,33(41)42)40-25-7-4-6-24(36)19-25/h4,6-7,9-11,16,19,21-23,40H,3,5,8,12-15,17-18,20H2,1-2H3,(H,41,42)/t21-,22-,23-,34?,35?/m1/s1
InChIKeyJDICVJKNLZBHBN-QOGTXDMCSA-N
XLogP9.51
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.07
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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)-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
(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-(sulfomethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 170714782
(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
(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
(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
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
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[(3R)-pyrrolidin-3-yl]oxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 170714285
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
(2S)-5-(5-amino-5-oxopentan-2-yl)oxy-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 170714821

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@@H]1Cc2c(ccc(Cl)c2Cl)C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.
What is the InChIKey of (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?
The InChIKey is JDICVJKNLZBHBN-QOGTXDMCSA-N. The full InChI is InChI=1S/C35H39Cl3N2O3/c1-21(20-43-30-11-16-39-29-8-3-5-22(2)31(29)30)17-23-18-26-27(9-10-28(37)32(26)38)34(23)12-14-35(15-13-34,33(41)42)40-25-7-4-6-24(36)19-25/h4,6-7,9-11,16,19,21-23,40H,3,5,8,12-15,17-18,20H2,1-2H3,(H,41,42)/t21-,22-,23-,34?,35?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 642.07 g/mol, XLogP of 9.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171918514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).