1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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

C53H58ClN5O5 — CID 177250086

About 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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

1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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 177250086) has the molecular formula C53H58ClN5O5 and a molecular weight of 880.53 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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: 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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: 177250086
• Molecular Formula: C53H58ClN5O5
• Molecular Weight: 880.53 g/mol
• Exact Mass: 879.41
• IUPAC Name: 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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)CC1Cc2ccc(OCCCC(=O)N(C)Cc3cccc(-c4cncc(C#N)c4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C53H58ClN5O5/c1-35(34-64-48-17-22-57-47-13-4-8-36(2)50(47)48)24-42-27-40-15-16-45(29-46(40)52(42)18-20-53(21-19-52,51(61)62)58-44-12-6-11-43(54)28-44)63-23-7-14-49(60)59(3)33-37-9-5-10-39(25-37)41-26-38(30-55)31-56-32-41/h5-6,9-12,15-17,22,25-26,28-29,31-32,35-36,42,58H,4,7-8,13-14,18-21,23-24,27,33-34H2,1-3H3,(H,61,62)/t35-,36-,42?,52?,53?/m1/s1
• InChIKey: OWNVGCFVGHLIJV-BFEUGZMYSA-N
• XLogP: 10.95
• TPSA: 137.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.53
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
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 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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 177250086) is 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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)CC1Cc2ccc(OCCCC(=O)N(C)Cc3cccc(-c4cncc(C#N)c4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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 OWNVGCFVGHLIJV-BFEUGZMYSA-N. The full InChI is InChI=1S/C53H58ClN5O5/c1-35(34-64-48-17-22-57-47-13-4-8-36(2)50(47)48)24-42-27-40-15-16-45(29-46(40)52(42)18-20-53(21-19-52,51(61)62)58-44-12-6-11-43(54)28-44)63-23-7-14-49(60)59(3)33-37-9-5-10-39(25-37)41-26-38(30-55)31-56-32-41/h5-6,9-12,15-17,22,25-26,28-29,31-32,35-36,42,58H,4,7-8,13-14,18-21,23-24,27,33-34H2,1-3H3,(H,61,62)/t35-,36-,42?,52?,53?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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?

1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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 880.53 g/mol, XLogP of 10.95, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-5-[4-[[3-(5-cyano-3-pyridinyl)phenyl]methyl-methylamino]-4-oxobutoxy]-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 177250086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).