5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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

C50H64ClN3O5 — CID 177250292

About 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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

5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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 177250292) has the molecular formula C50H64ClN3O5 and a molecular weight of 822.53 g/mol. Its IUPAC name is 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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: 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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: 177250292
• Molecular Formula: C50H64ClN3O5
• Molecular Weight: 822.53 g/mol
• Exact Mass: 821.45
• IUPAC Name: 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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)NCC3C4CC5CC(C4)CC3C5)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C50H64ClN3O5/c1-31(30-59-45-13-18-52-44-9-3-6-32(2)47(44)45)20-38-26-35-11-12-41(58-19-5-10-46(55)53-29-42-36-22-33-21-34(24-36)25-37(42)23-33)28-43(35)49(38)14-16-50(17-15-49,48(56)57)54-40-8-4-7-39(51)27-40/h4,7-8,11-13,18,27-28,31-34,36-38,42,54H,3,5-6,9-10,14-17,19-26,29-30H2,1-2H3,(H,53,55)(H,56,57)/t31-,32-,33?,34?,36?,37?,38?,42?,49?,50?/m1/s1
• InChIKey: SINMPDFFLPLNLN-KNGPZJQWSA-N
• XLogP: 10.55
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.53
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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 177250292) is 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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)NCC3C4CC5CC(C4)CC3C5)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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 SINMPDFFLPLNLN-KNGPZJQWSA-N. The full InChI is InChI=1S/C50H64ClN3O5/c1-31(30-59-45-13-18-52-44-9-3-6-32(2)47(44)45)20-38-26-35-11-12-41(58-19-5-10-46(55)53-29-42-36-22-33-21-34(24-36)25-37(42)23-33)28-43(35)49(38)14-16-50(17-15-49,48(56)57)54-40-8-4-7-39(51)27-40/h4,7-8,11-13,18,27-28,31-34,36-38,42,54H,3,5-6,9-10,14-17,19-26,29-30H2,1-2H3,(H,53,55)(H,56,57)/t31-,32-,33?,34?,36?,37?,38?,42?,49?,50?/m1/s1.

What are the key properties of 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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?

5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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 822.53 g/mol, XLogP of 10.55, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-adamantylmethylamino)-4-oxobutoxy]-1'-(3-chloroanilino)-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 177250292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).