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

C41H51BrClN3O5 — CID 170714044

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

(2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170714044) has the molecular formula C41H51BrClN3O5 and a molecular weight of 781.23 g/mol. Its IUPAC name is (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170714044
• Molecular Formula: C41H51BrClN3O5
• Molecular Weight: 781.23 g/mol
• Exact Mass: 779.27
• IUPAC Name: (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCN3CCOCC3)c(Br)c2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C41H51BrClN3O5/c1-27(26-51-34-11-16-44-33-8-3-5-28(2)36(33)34)23-30-24-29-9-10-35(50-22-19-46-17-20-49-21-18-46)38(42)37(29)40(30)12-14-41(15-13-40,39(47)48)45-32-7-4-6-31(43)25-32/h4,6-7,9-11,16,25,27-28,30,45H,3,5,8,12-15,17-24,26H2,1-2H3,(H,47,48)/t27-,28-,30+,40?,41?/m1/s1
• InChIKey: RCZDINFMNZVULJ-SQYKGQBLSA-N
• XLogP: 8.67
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.23
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170714044) is (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCN3CCOCC3)c(Br)c2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is RCZDINFMNZVULJ-SQYKGQBLSA-N. The full InChI is InChI=1S/C41H51BrClN3O5/c1-27(26-51-34-11-16-44-33-8-3-5-28(2)36(33)34)23-30-24-29-9-10-35(50-22-19-46-17-20-49-21-18-46)38(42)37(29)40(30)12-14-41(15-13-40,39(47)48)45-32-7-4-6-31(43)25-32/h4,6-7,9-11,16,25,27-28,30,45H,3,5,8,12-15,17-24,26H2,1-2H3,(H,47,48)/t27-,28-,30+,40?,41?/m1/s1.

What are the key properties of (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 781.23 g/mol, XLogP of 8.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-bromo-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-(2-morpholin-4-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170714044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).