(2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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

C38H48ClN2O7PS — CID 170714611

About (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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

(2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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 170714611) has the molecular formula C38H48ClN2O7PS and a molecular weight of 743.30 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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: (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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: 170714611
• Molecular Formula: C38H48ClN2O7PS
• Molecular Weight: 743.30 g/mol
• Exact Mass: 742.26
• IUPAC Name: (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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
• SMILES: COCCOP(O)(=S)Oc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)[C@@H](C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2
• InChI: InChI=1S/C38H48ClN2O7PS/c1-25(24-46-34-12-17-40-33-9-4-6-26(2)35(33)34)20-28-21-27-10-11-31(48-49(44,50)47-19-18-45-3)23-32(27)37(28)13-15-38(16-14-37,36(42)43)41-30-8-5-7-29(39)22-30/h5,7-8,10-12,17,22-23,25-26,28,41H,4,6,9,13-16,18-21,24H2,1-3H3,(H,42,43)(H,44,50)/t25-,26-,28+,37?,38?,49?/m1/s1
• InChIKey: NUHHEKVCJCVIPM-DDSDNYEXSA-N
• XLogP: 8.46
• TPSA: 119.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.30
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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 (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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 170714611) is (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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 (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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 (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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 COCCOP(O)(=S)Oc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)[C@@H](C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2.

What is the InChIKey of (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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 NUHHEKVCJCVIPM-DDSDNYEXSA-N. The full InChI is InChI=1S/C38H48ClN2O7PS/c1-25(24-46-34-12-17-40-33-9-4-6-26(2)35(33)34)20-28-21-27-10-11-31(48-49(44,50)47-19-18-45-3)23-32(27)37(28)13-15-38(16-14-37,36(42)43)41-30-8-5-7-29(39)22-30/h5,7-8,10-12,17,22-23,25-26,28,41H,4,6,9,13-16,18-21,24H2,1-3H3,(H,42,43)(H,44,50)/t25-,26-,28+,37?,38?,49?/m1/s1.

What are the key properties of (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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?

(2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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 743.30 g/mol, XLogP of 8.46, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-5-[hydroxy(2-methoxyethoxy)phosphinothioyl]oxy-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 170714611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).