methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

C35H41ClN2O5 — CID 174163555

About methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 174163555) has the molecular formula C35H41ClN2O5 and a molecular weight of 605.18 g/mol. Its IUPAC name is methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 174163555
• Molecular Formula: C35H41ClN2O5
• Molecular Weight: 605.18 g/mol
• Exact Mass: 604.27
• IUPAC Name: methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc(O)c(O)cc1CC2C[C@@H](C)COc1ccnc2c1CCCC2
• InChI: InChI=1S/C35H41ClN2O5/c1-22(21-43-32-10-15-37-29-9-4-3-8-27(29)32)16-24-17-23-18-30(39)31(40)20-28(23)34(24)11-13-35(14-12-34,33(41)42-2)38-26-7-5-6-25(36)19-26/h5-7,10,15,18-20,22,24,38-40H,3-4,8-9,11-14,16-17,21H2,1-2H3/t22-,24?,34?,35?/m1/s1
• InChIKey: OGERBAMOIKYWIW-MVUFIDORSA-N
• XLogP: 7.14
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.18
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The IUPAC name of methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (CID 174163555) is methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

What is the SMILES notation for methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The canonical SMILES for methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc(O)c(O)cc1CC2C[C@@H](C)COc1ccnc2c1CCCC2.

What is the InChIKey of methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The InChIKey is OGERBAMOIKYWIW-MVUFIDORSA-N. The full InChI is InChI=1S/C35H41ClN2O5/c1-22(21-43-32-10-15-37-29-9-4-3-8-27(29)32)16-24-17-23-18-30(39)31(40)20-28(23)34(24)11-13-35(14-12-34,33(41)42-2)38-26-7-5-6-25(36)19-26/h5-7,10,15,18-20,22,24,38-40H,3-4,8-9,11-14,16-17,21H2,1-2H3/t22-,24?,34?,35?/m1/s1.

What are the key properties of methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 605.18 g/mol, XLogP of 7.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1'-(3-chloroanilino)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 174163555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).