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

C42H55ClN4O4 — CID 170713691

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

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170713691) has the molecular formula C42H55ClN4O4 and a molecular weight of 715.38 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-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-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170713691
• Molecular Formula: C42H55ClN4O4
• Molecular Weight: 715.38 g/mol
• Exact Mass: 714.39
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-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(OCCN3CCN(C)CC3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C42H55ClN4O4/c1-29(28-51-38-12-17-44-37-9-4-6-30(2)39(37)38)24-32-25-31-10-11-35(50-23-22-47-20-18-46(3)19-21-47)27-36(31)41(32)13-15-42(16-14-41,40(48)49)45-34-8-5-7-33(43)26-34/h5,7-8,10-12,17,26-27,29-30,32,45H,4,6,9,13-16,18-25,28H2,1-3H3,(H,48,49)/t29-,30+,32+,41?,42?/m1/s1
• InChIKey: NFLFQPIBHIXFMV-MHTGNYPGSA-N
• XLogP: 7.83
• TPSA: 87.16 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	715.38
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-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-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170713691) is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-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-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-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-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-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(OCCN3CCN(C)CC3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

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

The InChIKey is NFLFQPIBHIXFMV-MHTGNYPGSA-N. The full InChI is InChI=1S/C42H55ClN4O4/c1-29(28-51-38-12-17-44-37-9-4-6-30(2)39(37)38)24-32-25-31-10-11-35(50-23-22-47-20-18-46(3)19-21-47)27-36(31)41(32)13-15-42(16-14-41,40(48)49)45-34-8-5-7-33(43)26-34/h5,7-8,10-12,17,26-27,29-30,32,45H,4,6,9,13-16,18-25,28H2,1-3H3,(H,48,49)/t29-,30+,32+,41?,42?/m1/s1.

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

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 715.38 g/mol, XLogP of 7.83, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5S)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170713691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).