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

C42H45N5O6 — CID 129296238

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

[1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 129296238) has the molecular formula C42H45N5O6 and a molecular weight of 715.85 g/mol. Its IUPAC name is [1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 129296238
• Molecular Formula: C42H45N5O6
• Molecular Weight: 715.85 g/mol
• Exact Mass: 715.34
• IUPAC Name: [1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCN2CCc3cc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc3C2=O)CC1
• InChI: InChI=1S/C42H45N5O6/c48-37-14-12-34(35-13-15-39(50)45-40(35)37)38(49)27-43-20-16-28-10-11-33-30(26-28)17-23-47(41(33)51)25-24-46-21-18-31(19-22-46)53-42(52)44-36-9-5-4-8-32(36)29-6-2-1-3-7-29/h1-15,26,31,38,43,48-49H,16-25,27H2,(H,44,52)(H,45,50)/t38-/m0/s1
• InChIKey: HOOUKGJQMOVCPT-LHEWISCISA-N
• XLogP: 5.48
• TPSA: 147.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.85
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 129296238) is [1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCN2CCc3cc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc3C2=O)CC1.

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

The InChIKey is HOOUKGJQMOVCPT-LHEWISCISA-N. The full InChI is InChI=1S/C42H45N5O6/c48-37-14-12-34(35-13-15-39(50)45-40(35)37)38(49)27-43-20-16-28-10-11-33-30(26-28)17-23-47(41(33)51)25-24-46-21-18-31(19-22-46)53-42(52)44-36-9-5-4-8-32(36)29-6-2-1-3-7-29/h1-15,26,31,38,43,48-49H,16-25,27H2,(H,44,52)(H,45,50)/t38-/m0/s1.

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

[1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 715.85 g/mol, XLogP of 5.48, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 129296238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).