1'-(3-chloroanilino)-5-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C52H59ClN6O4 — CID 170714586

About 1'-(3-chloroanilino)-5-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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 170714586) has the molecular formula C52H59ClN6O4 and a molecular weight of 867.53 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-5-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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: 170714586
• Molecular Formula: C52H59ClN6O4
• Molecular Weight: 867.53 g/mol
• Exact Mass: 866.43
• IUPAC Name: 1'-(3-chloroanilino)-5-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: COc1ccccc1-c1nccc(CN2CC3(CN(Cc4ccc5c(c4)C4(CCC(Nc6cccc(Cl)c6)(C(=O)O)CC4)C(CCCOc4ccnc6c4[C@H](C)CCC6)C5)C3)C2)n1
• InChI: InChI=1S/C52H59ClN6O4/c1-35-8-5-13-44-47(35)46(18-24-54-44)63-25-7-9-38-27-37-16-15-36(26-43(37)51(38)19-21-52(22-20-51,49(60)61)57-40-11-6-10-39(53)28-40)29-58-31-50(32-58)33-59(34-50)30-41-17-23-55-48(56-41)42-12-3-4-14-45(42)62-2/h3-4,6,10-12,14-18,23-24,26,28,35,38,57H,5,7-9,13,19-22,25,27,29-34H2,1-2H3,(H,60,61)/t35-,38?,51?,52?/m1/s1
• InChIKey: HJEOFTJJBPVQIC-PUYFQMHXSA-N
• XLogP: 9.74
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.53
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
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 1'-(3-chloroanilino)-5-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170714586) is 1'-(3-chloroanilino)-5-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is COc1ccccc1-c1nccc(CN2CC3(CN(Cc4ccc5c(c4)C4(CCC(Nc6cccc(Cl)c6)(C(=O)O)CC4)C(CCCOc4ccnc6c4[C@H](C)CCC6)C5)C3)C2)n1.

What is the InChIKey of 1'-(3-chloroanilino)-5-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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 HJEOFTJJBPVQIC-PUYFQMHXSA-N. The full InChI is InChI=1S/C52H59ClN6O4/c1-35-8-5-13-44-47(35)46(18-24-54-44)63-25-7-9-38-27-37-16-15-36(26-43(37)51(38)19-21-52(22-20-51,49(60)61)57-40-11-6-10-39(53)28-40)29-58-31-50(32-58)33-59(34-50)30-41-17-23-55-48(56-41)42-12-3-4-14-45(42)62-2/h3-4,6,10-12,14-18,23-24,26,28,35,38,57H,5,7-9,13,19-22,25,27,29-34H2,1-2H3,(H,60,61)/t35-,38?,51?,52?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-5-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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 867.53 g/mol, XLogP of 9.74, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-5-[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-[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 170714586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).