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

C42H51ClN4O5S — CID 177250104

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

1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-[(2-methylpyrazol-3-yl)methylsulfinyl]ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 177250104) has the molecular formula C42H51ClN4O5S and a molecular weight of 759.41 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-[(2-methylpyrazol-3-yl)methylsulfinyl]ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-[(2-methylpyrazol-3-yl)methylsulfinyl]ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 177250104
• Molecular Formula: C42H51ClN4O5S
• Molecular Weight: 759.41 g/mol
• Exact Mass: 758.33
• IUPAC Name: 1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-[(2-methylpyrazol-3-yl)methylsulfinyl]ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1Cc2ccc(OCCS(=O)Cc3ccnn3C)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C42H51ClN4O5S/c1-28(26-52-38-13-18-44-37-9-4-6-29(2)39(37)38)22-31-23-30-10-11-35(51-20-21-53(50)27-34-12-19-45-47(34)3)25-36(30)41(31)14-16-42(17-15-41,40(48)49)46-33-8-5-7-32(43)24-33/h5,7-8,10-13,18-19,24-25,28-29,31,46H,4,6,9,14-17,20-23,26-27H2,1-3H3,(H,48,49)/t28-,29-,31?,41?,42?,53?/m1/s1
• InChIKey: OZEIYWCGURLZRT-QCNFZZHESA-N
• XLogP: 8.26
• TPSA: 115.57 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	759.41
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-[(2-methylpyrazol-3-yl)methylsulfinyl]ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 177250104) is 1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-[(2-methylpyrazol-3-yl)methylsulfinyl]ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

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

The canonical SMILES for 1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-[(2-methylpyrazol-3-yl)methylsulfinyl]ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1Cc2ccc(OCCS(=O)Cc3ccnn3C)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

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

The InChIKey is OZEIYWCGURLZRT-QCNFZZHESA-N. The full InChI is InChI=1S/C42H51ClN4O5S/c1-28(26-52-38-13-18-44-37-9-4-6-29(2)39(37)38)22-31-23-30-10-11-35(51-20-21-53(50)27-34-12-19-45-47(34)3)25-36(30)41(31)14-16-42(17-15-41,40(48)49)46-33-8-5-7-32(43)24-33/h5,7-8,10-13,18-19,24-25,28-29,31,46H,4,6,9,14-17,20-23,26-27H2,1-3H3,(H,48,49)/t28-,29-,31?,41?,42?,53?/m1/s1.

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

1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-[(2-methylpyrazol-3-yl)methylsulfinyl]ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 759.41 g/mol, XLogP of 8.26, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-5-[2-[(2-methylpyrazol-3-yl)methylsulfinyl]ethoxy]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 177250104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).