[1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C40H43N5O7 — CID 129296232

About [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 129296232) has the molecular formula C40H43N5O7 and a molecular weight of 705.81 g/mol. Its IUPAC name is [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 129296232
• Molecular Formula: C40H43N5O7
• Molecular Weight: 705.81 g/mol
• Exact Mass: 705.32
• IUPAC Name: [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C1COc2c([C@@H](O)CNCc3ccc4c(c3)CCN(CCN3CCC(OC(=O)Nc5ccccc5-c5ccccc5)CC3)C4=O)ccc(O)c2N1
• InChI: InChI=1S/C40H43N5O7/c46-34-13-12-32(38-37(34)43-36(48)25-51-38)35(47)24-41-23-26-10-11-31-28(22-26)14-19-45(39(31)49)21-20-44-17-15-29(16-18-44)52-40(50)42-33-9-5-4-8-30(33)27-6-2-1-3-7-27/h1-13,22,29,35,41,46-47H,14-21,23-25H2,(H,42,50)(H,43,48)/t35-/m0/s1
• InChIKey: JXJOQRICZDSFRA-DHUJRADRSA-N
• XLogP: 4.92
• TPSA: 152.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.81
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 129296232) is [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C1COc2c([C@@H](O)CNCc3ccc4c(c3)CCN(CCN3CCC(OC(=O)Nc5ccccc5-c5ccccc5)CC3)C4=O)ccc(O)c2N1.

What is the InChIKey of [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is JXJOQRICZDSFRA-DHUJRADRSA-N. The full InChI is InChI=1S/C40H43N5O7/c46-34-13-12-32(38-37(34)43-36(48)25-51-38)35(47)24-41-23-26-10-11-31-28(22-26)14-19-45(39(31)49)21-20-44-17-15-29(16-18-44)52-40(50)42-33-9-5-4-8-30(33)27-6-2-1-3-7-27/h1-13,22,29,35,41,46-47H,14-21,23-25H2,(H,42,50)(H,43,48)/t35-/m0/s1.

What are the key properties of [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 705.81 g/mol, XLogP of 4.92, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 129296232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).