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

C42H45N5O7 — CID 122596792

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

[1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 122596792) has the molecular formula C42H45N5O7 and a molecular weight of 731.85 g/mol. Its IUPAC name is [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 122596792
• Molecular Formula: C42H45N5O7
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.33
• IUPAC Name: [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: COc1cc2c(cc1CNC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)CCN2C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C42H45N5O7/c1-53-38-24-35-28(23-29(38)25-43-26-37(49)32-11-13-36(48)41-33(32)12-14-39(50)45-41)15-22-47(35)40(51)18-21-46-19-16-30(17-20-46)54-42(52)44-34-10-6-5-9-31(34)27-7-3-2-4-8-27/h2-14,23-24,30,37,43,48-49H,15-22,25-26H2,1H3,(H,44,52)(H,45,50)/t37-/m0/s1
• InChIKey: TZRUMXGGRJTRIZ-QNGWXLTQSA-N
• XLogP: 5.72
• TPSA: 156.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 122596792) is [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is COc1cc2c(cc1CNC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)CCN2C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.

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

The InChIKey is TZRUMXGGRJTRIZ-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H45N5O7/c1-53-38-24-35-28(23-29(38)25-43-26-37(49)32-11-13-36(48)41-33(32)12-14-39(50)45-41)15-22-47(35)40(51)18-21-46-19-16-30(17-20-46)54-42(52)44-34-10-6-5-9-31(34)27-7-3-2-4-8-27/h2-14,23-24,30,37,43,48-49H,15-22,25-26H2,1H3,(H,44,52)(H,45,50)/t37-/m0/s1.

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

[1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 731.85 g/mol, XLogP of 5.72, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 122596792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).