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

C40H42ClN3O3 — CID 164583192

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

methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 164583192) has the molecular formula C40H42ClN3O3 and a molecular weight of 648.25 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• PubChem CID: 164583192
• Molecular Formula: C40H42ClN3O3
• Molecular Weight: 648.25 g/mol
• Exact Mass: 647.29
• IUPAC Name: methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(CC(COc1ccnc3c1[C@H](C)CCC3)c1ccccn1)=Cc1ccccc12
• InChI: InChI=1S/C40H42ClN3O3/c1-27-9-7-15-35-37(27)36(16-22-43-35)47-26-29(34-14-5-6-21-42-34)24-30-23-28-10-3-4-13-33(28)39(30)17-19-40(20-18-39,38(45)46-2)44-32-12-8-11-31(41)25-32/h3-6,8,10-14,16,21-23,25,27,29,44H,7,9,15,17-20,24,26H2,1-2H3/t27-,29?,39?,40?/m1/s1
• InChIKey: WORVYVJSSREEFU-PKMSJJHGSA-N
• XLogP: 9.06
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.25
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 164583192) is methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

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

The canonical SMILES for methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(CC(COc1ccnc3c1[C@H](C)CCC3)c1ccccn1)=Cc1ccccc12.

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

The InChIKey is WORVYVJSSREEFU-PKMSJJHGSA-N. The full InChI is InChI=1S/C40H42ClN3O3/c1-27-9-7-15-35-37(27)36(16-22-43-35)47-26-29(34-14-5-6-21-42-34)24-30-23-28-10-3-4-13-33(28)39(30)17-19-40(20-18-39,38(45)46-2)44-32-12-8-11-31(41)25-32/h3-6,8,10-14,16,21-23,25,27,29,44H,7,9,15,17-20,24,26H2,1-2H3/t27-,29?,39?,40?/m1/s1.

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

methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 648.25 g/mol, XLogP of 9.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 164583192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).