5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C46H53ClN4O5 — CID 170713949

About 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170713949) has the molecular formula C46H53ClN4O5 and a molecular weight of 777.41 g/mol. Its IUPAC name is 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170713949
• Molecular Formula: C46H53ClN4O5
• Molecular Weight: 777.41 g/mol
• Exact Mass: 776.37
• IUPAC Name: 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: COc1ccccc1C/N=C(\C=C/N)COc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc3c1CCCC3)C2
• InChI: InChI=1S/C46H53ClN4O5/c1-31(29-56-43-17-23-49-41-12-5-4-11-39(41)43)24-34-25-32-14-15-38(55-30-37(16-22-48)50-28-33-8-3-6-13-42(33)54-2)27-40(32)45(34)18-20-46(21-19-45,44(52)53)51-36-10-7-9-35(47)26-36/h3,6-10,13-17,22-23,26-27,31,34,51H,4-5,11-12,18-21,24-25,28-30,48H2,1-2H3,(H,52,53)/b22-16-,50-37+/t31-,34?,45?,46?/m1/s1
• InChIKey: VNKCDSHPTFIRQM-ONNLRPOSSA-N
• XLogP: 9.14
• TPSA: 128.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.41
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170713949) is 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is COc1ccccc1C/N=C(\C=C/N)COc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc3c1CCCC3)C2.

What is the InChIKey of 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is VNKCDSHPTFIRQM-ONNLRPOSSA-N. The full InChI is InChI=1S/C46H53ClN4O5/c1-31(29-56-43-17-23-49-41-12-5-4-11-39(41)43)24-34-25-32-14-15-38(55-30-37(16-22-48)50-28-33-8-3-6-13-42(33)54-2)27-40(32)45(34)18-20-46(21-19-45,44(52)53)51-36-10-7-9-35(47)26-36/h3,6-10,13-17,22-23,26-27,31,34,51H,4-5,11-12,18-21,24-25,28-30,48H2,1-2H3,(H,52,53)/b22-16-,50-37+/t31-,34?,45?,46?/m1/s1.

What are the key properties of 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 777.41 g/mol, XLogP of 9.14, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-4-amino-2-[(2-methoxyphenyl)methylimino]but-3-enoxy]-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170713949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).