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

C40H49ClN4O5 — CID 170713818

About (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(2-oxoimidazolidin-1-yl)ethoxy]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-[2-(2-oxoimidazolidin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170713818) has the molecular formula C40H49ClN4O5 and a molecular weight of 701.31 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-[2-(2-oxoimidazolidin-1-yl)ethoxy]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-[2-(2-oxoimidazolidin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170713818
• Molecular Formula: C40H49ClN4O5
• Molecular Weight: 701.31 g/mol
• Exact Mass: 700.34
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(2-oxoimidazolidin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCN3CCNC3=O)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C40H49ClN4O5/c1-26(25-50-35-11-16-42-34-8-3-5-27(2)36(34)35)21-29-22-28-9-10-32(49-20-19-45-18-17-43-38(45)48)24-33(28)39(29)12-14-40(15-13-39,37(46)47)44-31-7-4-6-30(41)23-31/h4,6-7,9-11,16,23-24,26-27,29,44H,3,5,8,12-15,17-22,25H2,1-2H3,(H,43,48)(H,46,47)/t26-,27-,29+,39?,40?/m1/s1
• InChIKey: NMDBRHZSZRCVRE-URAZEERASA-N
• XLogP: 7.60
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.31
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-(2-oxoimidazolidin-1-yl)ethoxy]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-[2-(2-oxoimidazolidin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170713818) is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(2-oxoimidazolidin-1-yl)ethoxy]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-[2-(2-oxoimidazolidin-1-yl)ethoxy]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-[2-(2-oxoimidazolidin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCN3CCNC3=O)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-[2-(2-oxoimidazolidin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is NMDBRHZSZRCVRE-URAZEERASA-N. The full InChI is InChI=1S/C40H49ClN4O5/c1-26(25-50-35-11-16-42-34-8-3-5-27(2)36(34)35)21-29-22-28-9-10-32(49-20-19-45-18-17-43-38(45)48)24-33(28)39(29)12-14-40(15-13-39,37(46)47)44-31-7-4-6-30(41)23-31/h4,6-7,9-11,16,23-24,26-27,29,44H,3,5,8,12-15,17-22,25H2,1-2H3,(H,43,48)(H,46,47)/t26-,27-,29+,39?,40?/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-[2-(2-oxoimidazolidin-1-yl)ethoxy]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-[2-(2-oxoimidazolidin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 701.31 g/mol, XLogP of 7.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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-[2-(2-oxoimidazolidin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170713818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).