(2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C33H37ClN2O4 — CID 164583596

IUPAC(2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESC[C@@H](COc1ccnc2c1CCCO2)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C33H37ClN2O4/c1-22(21-40-29-11-16-35-30-27(29)9-5-17-39-30)18-24-19-23-6-2-3-10-28(23)32(24)12-14-33(15-13-32,31(37)38)36-26-8-4-7-25(34)20-26/h2-4,6-8,10-11,16,20,22,24,36H,5,9,12-15,17-19,21H2,1H3,(H,37,38)/t22-,24+,32?,33?/m1/s1
InChIKeyXNDOATOKPBSSOB-GQQNEFLKSA-N
MW561.12 g/mol
LogP7.08
Rot. Bonds8

About (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164583596) has the molecular formula C33H37ClN2O4 and a molecular weight of 561.12 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name(2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164583596
Molecular FormulaC33H37ClN2O4
Molecular Weight561.12 g/mol
Exact Mass560.24
IUPAC Name(2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESC[C@@H](COc1ccnc2c1CCCO2)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C33H37ClN2O4/c1-22(21-40-29-11-16-35-30-27(29)9-5-17-39-30)18-24-19-23-6-2-3-10-28(23)32(24)12-14-33(15-13-32,31(37)38)36-26-8-4-7-25(34)20-26/h2-4,6-8,10-11,16,20,22,24,36H,5,9,12-15,17-19,21H2,1H3,(H,37,38)/t22-,24+,32?,33?/m1/s1
InChIKeyXNDOATOKPBSSOB-GQQNEFLKSA-N
XLogP7.08
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.12
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid with MolForge

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Related Compounds

(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-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583211
(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)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274600
(2S)-2-[(2R)-3-[[(5aS,8aS)-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridin-1-yl]oxy]-2-methylpropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583095
(2S)-2-[(2R)-3-[[(5aR,8aS)-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridin-1-yl]oxy]-2-methylpropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918459
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583699
(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
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583706
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8S)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918492
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164583596) is (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1CCCO2)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.
What is the InChIKey of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is XNDOATOKPBSSOB-GQQNEFLKSA-N. The full InChI is InChI=1S/C33H37ClN2O4/c1-22(21-40-29-11-16-35-30-27(29)9-5-17-39-30)18-24-19-23-6-2-3-10-28(23)32(24)12-14-33(15-13-32,31(37)38)36-26-8-4-7-25(34)20-26/h2-4,6-8,10-11,16,20,22,24,36H,5,9,12-15,17-19,21H2,1H3,(H,37,38)/t22-,24+,32?,33?/m1/s1.
What are the key properties of (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 561.12 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164583596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).