1'-(3-chloroanilino)-5-[4-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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

C54H62ClN5O6 — CID 177250450

About 1'-(3-chloroanilino)-5-[4-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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 177250450) has the molecular formula C54H62ClN5O6 and a molecular weight of 912.57 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-5-[4-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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: 177250450
• Molecular Formula: C54H62ClN5O6
• Molecular Weight: 912.57 g/mol
• Exact Mass: 911.44
• IUPAC Name: 1'-(3-chloroanilino)-5-[4-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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: CNC(=O)c1ccc(-c2cccc([C@H](C)NC(=O)CCCOc3ccc4c(c3)C3(CCC(Nc5cccc(Cl)c5)(C(=O)O)CC3)C(C[C@@H](C)COc3ccnc5c3[C@H](C)CCC5)C4)c2)cn1
• InChI: InChI=1S/C54H62ClN5O6/c1-34(33-66-48-20-25-57-46-14-5-9-35(2)50(46)48)27-41-29-39-16-18-44(31-45(39)53(41)21-23-54(24-22-53,52(63)64)60-43-13-7-12-42(55)30-43)65-26-8-15-49(61)59-36(3)37-10-6-11-38(28-37)40-17-19-47(58-32-40)51(62)56-4/h6-7,10-13,16-20,25,28,30-32,34-36,41,60H,5,8-9,14-15,21-24,26-27,29,33H2,1-4H3,(H,56,62)(H,59,61)(H,63,64)/t34-,35-,36+,41?,53?,54?/m1/s1
• InChIKey: ILGYYZZUHYUOFP-PGNBIDMYSA-N
• XLogP: 10.66
• TPSA: 151.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.57
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	4
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-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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 177250450) is 1'-(3-chloroanilino)-5-[4-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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 CNC(=O)c1ccc(-c2cccc([C@H](C)NC(=O)CCCOc3ccc4c(c3)C3(CCC(Nc5cccc(Cl)c5)(C(=O)O)CC3)C(C[C@@H](C)COc3ccnc5c3[C@H](C)CCC5)C4)c2)cn1.

What is the InChIKey of 1'-(3-chloroanilino)-5-[4-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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 ILGYYZZUHYUOFP-PGNBIDMYSA-N. The full InChI is InChI=1S/C54H62ClN5O6/c1-34(33-66-48-20-25-57-46-14-5-9-35(2)50(46)48)27-41-29-39-16-18-44(31-45(39)53(41)21-23-54(24-22-53,52(63)64)60-43-13-7-12-42(55)30-43)65-26-8-15-49(61)59-36(3)37-10-6-11-38(28-37)40-17-19-47(58-32-40)51(62)56-4/h6-7,10-13,16-20,25,28,30-32,34-36,41,60H,5,8-9,14-15,21-24,26-27,29,33H2,1-4H3,(H,56,62)(H,59,61)(H,63,64)/t34-,35-,36+,41?,53?,54?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-5-[4-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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 912.57 g/mol, XLogP of 10.66, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-5-[4-[[(1S)-1-[3-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]ethyl]amino]-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 177250450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).