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

C36H39ClN2O4 — CID 171918556

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

1-(3-chloroanilino)-6'-formyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 171918556) has the molecular formula C36H39ClN2O4 and a molecular weight of 599.17 g/mol. Its IUPAC name is 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
• PubChem CID: 171918556
• Molecular Formula: C36H39ClN2O4
• Molecular Weight: 599.17 g/mol
• Exact Mass: 598.26
• IUPAC Name: 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1=Cc2ccc(C=O)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C36H39ClN2O4/c1-23(22-43-32-11-16-38-31-8-3-5-24(2)33(31)32)17-27-19-26-10-9-25(21-40)18-30(26)35(27)12-14-36(15-13-35,34(41)42)39-29-7-4-6-28(37)20-29/h4,6-7,9-11,16,18-21,23-24,39H,3,5,8,12-15,17,22H2,1-2H3,(H,41,42)/t23-,24-,35?,36?/m1/s1
• InChIKey: VZYGEXXHEVHDOB-OHVUWXPASA-N
• XLogP: 8.24
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.17
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 171918556) is 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

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

The canonical SMILES for 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1=Cc2ccc(C=O)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

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

The InChIKey is VZYGEXXHEVHDOB-OHVUWXPASA-N. The full InChI is InChI=1S/C36H39ClN2O4/c1-23(22-43-32-11-16-38-31-8-3-5-24(2)33(31)32)17-27-19-26-10-9-25(21-40)18-30(26)35(27)12-14-36(15-13-35,34(41)42)39-29-7-4-6-28(37)20-29/h4,6-7,9-11,16,18-21,23-24,39H,3,5,8,12-15,17,22H2,1-2H3,(H,41,42)/t23-,24-,35?,36?/m1/s1.

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

1-(3-chloroanilino)-6'-formyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 599.17 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 171918556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).