(2S)-1'-(3-chloroanilino)-5-[hydroxy(3-phenylmethoxypropoxy)phosphoryl]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

C45H54ClN2O8P — CID 170713682

About (2S)-1'-(3-chloroanilino)-5-[hydroxy(3-phenylmethoxypropoxy)phosphoryl]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(3-phenylmethoxypropoxy)phosphoryl]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 170713682) has the molecular formula C45H54ClN2O8P and a molecular weight of 817.36 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-5-[hydroxy(3-phenylmethoxypropoxy)phosphoryl]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(3-phenylmethoxypropoxy)phosphoryl]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: 170713682
• Molecular Formula: C45H54ClN2O8P
• Molecular Weight: 817.36 g/mol
• Exact Mass: 816.33
• IUPAC Name: (2S)-1'-(3-chloroanilino)-5-[hydroxy(3-phenylmethoxypropoxy)phosphoryl]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: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OP(=O)(O)OCCCOCc3ccccc3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C45H54ClN2O8P/c1-31(29-54-41-17-22-47-40-14-6-9-32(2)42(40)41)25-35-26-34-15-16-38(56-57(51,52)55-24-8-23-53-30-33-10-4-3-5-11-33)28-39(34)44(35)18-20-45(21-19-44,43(49)50)48-37-13-7-12-36(46)27-37/h3-5,7,10-13,15-17,22,27-28,31-32,35,48H,6,8-9,14,18-21,23-26,29-30H2,1-2H3,(H,49,50)(H,51,52)/t31-,32-,35+,44?,45?/m1/s1
• InChIKey: JPILOOWCULUHNX-BHPKNHHZSA-N
• XLogP: 10.30
• TPSA: 136.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.36
LogP ≤ 5	10.30
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(3-phenylmethoxypropoxy)phosphoryl]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(3-phenylmethoxypropoxy)phosphoryl]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 170713682) is (2S)-1'-(3-chloroanilino)-5-[hydroxy(3-phenylmethoxypropoxy)phosphoryl]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(3-phenylmethoxypropoxy)phosphoryl]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(3-phenylmethoxypropoxy)phosphoryl]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 C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OP(=O)(O)OCCCOCc3ccccc3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2S)-1'-(3-chloroanilino)-5-[hydroxy(3-phenylmethoxypropoxy)phosphoryl]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 JPILOOWCULUHNX-BHPKNHHZSA-N. The full InChI is InChI=1S/C45H54ClN2O8P/c1-31(29-54-41-17-22-47-40-14-6-9-32(2)42(40)41)25-35-26-34-15-16-38(56-57(51,52)55-24-8-23-53-30-33-10-4-3-5-11-33)28-39(34)44(35)18-20-45(21-19-44,43(49)50)48-37-13-7-12-36(46)27-37/h3-5,7,10-13,15-17,22,27-28,31-32,35,48H,6,8-9,14,18-21,23-26,29-30H2,1-2H3,(H,49,50)(H,51,52)/t31-,32-,35+,44?,45?/m1/s1.

What are the key properties of (2S)-1'-(3-chloroanilino)-5-[hydroxy(3-phenylmethoxypropoxy)phosphoryl]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(3-phenylmethoxypropoxy)phosphoryl]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 817.36 g/mol, XLogP of 10.30, 17 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(3-phenylmethoxypropoxy)phosphoryl]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 170713682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).