(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

C36H41ClN2O3 — CID 164583095

IUPAC(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
SMILESC[C@@H](COc1ccnc2c1[C@H]1CCC[C@H]1C2)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C36H41ClN2O3/c1-23(22-42-32-12-17-38-31-20-24-7-4-10-29(24)33(31)32)18-26-19-25-6-2-3-11-30(25)35(26)13-15-36(16-14-35,34(40)41)39-28-9-5-8-27(37)21-28/h2-3,5-6,8-9,11-12,17,21,23-24,26,29,39H,4,7,10,13-16,18-20,22H2,1H3,(H,40,41)/t23-,24+,26+,29+,35?,36?/m1/s1
InChIKeyYKGTZIOBINOATK-VIJXKNNJSA-N
MW585.19 g/mol
LogP8.20
Rot. Bonds8

About (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

(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 (PubChem CID 164583095) has the molecular formula C36H41ClN2O3 and a molecular weight of 585.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164583095
Molecular FormulaC36H41ClN2O3
Molecular Weight585.19 g/mol
Exact Mass584.28
IUPAC Name(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
SMILESC[C@@H](COc1ccnc2c1[C@H]1CCC[C@H]1C2)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C36H41ClN2O3/c1-23(22-42-32-12-17-38-31-20-24-7-4-10-29(24)33(31)32)18-26-19-25-6-2-3-11-30(25)35(26)13-15-36(16-14-35,34(40)41)39-28-9-5-8-27(37)21-28/h2-3,5-6,8-9,11-12,17,21,23-24,26,29,39H,4,7,10,13-16,18-20,22H2,1H3,(H,40,41)/t23-,24+,26+,29+,35?,36?/m1/s1
InChIKeyYKGTZIOBINOATK-VIJXKNNJSA-N
XLogP8.20
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.19
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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)-5-ethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582739
(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)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583211
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)-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-(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
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](COc1ccnc2c1[C@H]1CCC[C@H]1C2)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.
What is the InChIKey of (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?
The InChIKey is YKGTZIOBINOATK-VIJXKNNJSA-N. The full InChI is InChI=1S/C36H41ClN2O3/c1-23(22-42-32-12-17-38-31-20-24-7-4-10-29(24)33(31)32)18-26-19-25-6-2-3-11-30(25)35(26)13-15-36(16-14-35,34(40)41)39-28-9-5-8-27(37)21-28/h2-3,5-6,8-9,11-12,17,21,23-24,26,29,39H,4,7,10,13-16,18-20,22H2,1H3,(H,40,41)/t23-,24+,26+,29+,35?,36?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 585.19 g/mol, XLogP of 8.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164583095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).