(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C53H67ClN4O7 — CID 170713940

About (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170713940) has the molecular formula C53H67ClN4O7 and a molecular weight of 907.59 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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170713940
• Molecular Formula: C53H67ClN4O7
• Molecular Weight: 907.59 g/mol
• Exact Mass: 906.47
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCCC(=O)NCCc3cccc(OCCN4CCOCC4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C53H67ClN4O7/c1-37(36-65-48-17-23-55-47-12-3-7-38(2)50(47)48)31-41-33-40-14-15-45(35-46(40)52(41)18-20-53(21-19-52,51(60)61)57-43-10-5-9-42(54)34-43)63-27-6-13-49(59)56-22-16-39-8-4-11-44(32-39)64-30-26-58-24-28-62-29-25-58/h4-5,8-11,14-15,17,23,32,34-35,37-38,41,57H,3,6-7,12-13,16,18-22,24-31,33,36H2,1-2H3,(H,56,59)(H,60,61)/t37-,38-,41+,52?,53?/m1/s1
• InChIKey: QNLXUPCENRLVDT-ZMBLVSRDSA-N
• XLogP: 9.43
• TPSA: 131.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.59
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170713940) is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCCC(=O)NCCc3cccc(OCCN4CCOCC4)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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is QNLXUPCENRLVDT-ZMBLVSRDSA-N. The full InChI is InChI=1S/C53H67ClN4O7/c1-37(36-65-48-17-23-55-47-12-3-7-38(2)50(47)48)31-41-33-40-14-15-45(35-46(40)52(41)18-20-53(21-19-52,51(60)61)57-43-10-5-9-42(54)34-43)63-27-6-13-49(59)56-22-16-39-8-4-11-44(32-39)64-30-26-58-24-28-62-29-25-58/h4-5,8-11,14-15,17,23,32,34-35,37-38,41,57H,3,6-7,12-13,16,18-22,24-31,33,36H2,1-2H3,(H,56,59)(H,60,61)/t37-,38-,41+,52?,53?/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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 907.59 g/mol, XLogP of 9.43, 20 rotatable bonds, 3 hydrogen bond donors, and 9 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-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethylamino]-4-oxobutoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170713940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).