(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C50H56ClN5O5 — CID 170714831

About (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170714831) has the molecular formula C50H56ClN5O5 and a molecular weight of 842.48 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170714831
• Molecular Formula: C50H56ClN5O5
• Molecular Weight: 842.48 g/mol
• Exact Mass: 841.40
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCCNC(=O)Cc3cccc(-c4ccnnc4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C50H56ClN5O5/c1-33(32-61-45-16-22-52-44-12-3-7-34(2)47(44)45)25-39-28-37-13-14-42(60-24-6-21-53-46(57)27-35-8-4-9-36(26-35)38-15-23-54-55-31-38)30-43(37)49(39)17-19-50(20-18-49,48(58)59)56-41-11-5-10-40(51)29-41/h4-5,8-11,13-16,22-23,26,29-31,33-34,39,56H,3,6-7,12,17-21,24-25,27-28,32H2,1-2H3,(H,53,57)(H,58,59)/t33-,34-,39+,49?,50?/m1/s1
• InChIKey: WNDSGGPWTNCMOS-FMDJAOPUSA-N
• XLogP: 9.78
• TPSA: 135.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.48
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170714831) is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCCNC(=O)Cc3cccc(-c4ccnnc4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is WNDSGGPWTNCMOS-FMDJAOPUSA-N. The full InChI is InChI=1S/C50H56ClN5O5/c1-33(32-61-45-16-22-52-44-12-3-7-34(2)47(44)45)25-39-28-37-13-14-42(60-24-6-21-53-46(57)27-35-8-4-9-36(26-35)38-15-23-54-55-31-38)30-43(37)49(39)17-19-50(20-18-49,48(58)59)56-41-11-5-10-40(51)29-41/h4-5,8-11,13-16,22-23,26,29-31,33-34,39,56H,3,6-7,12,17-21,24-25,27-28,32H2,1-2H3,(H,53,57)(H,58,59)/t33-,34-,39+,49?,50?/m1/s1.

What are the key properties of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 842.48 g/mol, XLogP of 9.78, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[3-[[2-(3-pyridazin-4-ylphenyl)acetyl]amino]propoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170714831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).