1'-(3-chloroanilino)-5-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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

C43H54ClN5O4 — CID 177250310

About 1'-(3-chloroanilino)-5-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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 177250310) has the molecular formula C43H54ClN5O4 and a molecular weight of 740.39 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-5-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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: 177250310
• Molecular Formula: C43H54ClN5O4
• Molecular Weight: 740.39 g/mol
• Exact Mass: 739.39
• IUPAC Name: 1'-(3-chloroanilino)-5-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1Cc2ccc(OCCN(C)Cc3ccnn3C)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C43H54ClN5O4/c1-29(28-53-39-14-19-45-38-10-5-7-30(2)40(38)39)23-32-24-31-11-12-36(52-22-21-48(3)27-35-13-20-46-49(35)4)26-37(31)42(32)15-17-43(18-16-42,41(50)51)47-34-9-6-8-33(44)25-34/h6,8-9,11-14,19-20,25-26,29-30,32,47H,5,7,10,15-18,21-24,27-28H2,1-4H3,(H,50,51)/t29-,30-,32?,42?,43?/m1/s1
• InChIKey: SEDCAFJSZNAZCX-BFAUNXKQSA-N
• XLogP: 8.44
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.39
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-5-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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 177250310) is 1'-(3-chloroanilino)-5-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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 C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1Cc2ccc(OCCN(C)Cc3ccnn3C)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 1'-(3-chloroanilino)-5-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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 SEDCAFJSZNAZCX-BFAUNXKQSA-N. The full InChI is InChI=1S/C43H54ClN5O4/c1-29(28-53-39-14-19-45-38-10-5-7-30(2)40(38)39)23-32-24-31-11-12-36(52-22-21-48(3)27-35-13-20-46-49(35)4)26-37(31)42(32)15-17-43(18-16-42,41(50)51)47-34-9-6-8-33(44)25-34/h6,8-9,11-14,19-20,25-26,29-30,32,47H,5,7,10,15-18,21-24,27-28H2,1-4H3,(H,50,51)/t29-,30-,32?,42?,43?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-5-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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 740.39 g/mol, XLogP of 8.44, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-5-[2-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]ethoxy]-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 177250310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).