methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate

C40H46N2O5 — CID 118040582

About methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate

methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate (PubChem CID 118040582) has the molecular formula C40H46N2O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate
• PubChem CID: 118040582
• Molecular Formula: C40H46N2O5
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.34
• IUPAC Name: methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate
• SMILES: COC(=O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)C1CCCc2cc(C(=O)OC)ncc21
• InChI: InChI=1S/C40H46N2O5/c1-45-39(43)17-8-9-25-42(37-15-10-14-34-27-36(40(44)46-2)41-28-35(34)37)26-24-33-13-6-7-16-38(33)47-29-32-22-20-31(21-23-32)19-18-30-11-4-3-5-12-30/h3-7,11-13,16,20-23,27-28,37H,8-10,14-15,17-19,24-26,29H2,1-2H3
• InChIKey: OWMZLUASOOMNMJ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate?

The IUPAC name of methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate (CID 118040582) is methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate.

What is the SMILES notation for methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate?

The canonical SMILES for methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate is COC(=O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)C1CCCc2cc(C(=O)OC)ncc21.

What is the InChIKey of methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate?

The InChIKey is OWMZLUASOOMNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O5/c1-45-39(43)17-8-9-25-42(37-15-10-14-34-27-36(40(44)46-2)41-28-35(34)37)26-24-33-13-6-7-16-38(33)47-29-32-22-20-31(21-23-32)19-18-30-11-4-3-5-12-30/h3-7,11-13,16,20-23,27-28,37H,8-10,14-15,17-19,24-26,29H2,1-2H3.

What are the key properties of methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate?

methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 634.82 g/mol, XLogP of 7.50, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 118040582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).