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

C37H43ClN2O4 — CID 175770114

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

methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 175770114) has the molecular formula C37H43ClN2O4 and a molecular weight of 615.21 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• PubChem CID: 175770114
• Molecular Formula: C37H43ClN2O4
• Molecular Weight: 615.21 g/mol
• Exact Mass: 614.29
• IUPAC Name: methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)=Cc1ccc(CO)cc12
• InChI: InChI=1S/C37H43ClN2O4/c1-24(23-44-33-12-17-39-32-9-4-6-25(2)34(32)33)18-28-20-27-11-10-26(22-41)19-31(27)36(28)13-15-37(16-14-36,35(42)43-3)40-30-8-5-7-29(38)21-30/h5,7-8,10-12,17,19-21,24-25,40-41H,4,6,9,13-16,18,22-23H2,1-3H3/t24-,25-,36?,37?/m1/s1
• InChIKey: KRZKPHAMGKGEIE-DESIPCKBSA-N
• XLogP: 8.01
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.21
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 175770114) is methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

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

The canonical SMILES for methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)=Cc1ccc(CO)cc12.

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

The InChIKey is KRZKPHAMGKGEIE-DESIPCKBSA-N. The full InChI is InChI=1S/C37H43ClN2O4/c1-24(23-44-33-12-17-39-32-9-4-6-25(2)34(32)33)18-28-20-27-11-10-26(22-41)19-31(27)36(28)13-15-37(16-14-36,35(42)43-3)40-30-8-5-7-29(38)21-30/h5,7-8,10-12,17,19-21,24-25,40-41H,4,6,9,13-16,18,22-23H2,1-3H3/t24-,25-,36?,37?/m1/s1.

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

methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 615.21 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 175770114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).