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

C39H40ClN5O6 — CID 10327461

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

[1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10327461) has the molecular formula C39H40ClN5O6 and a molecular weight of 710.23 g/mol. Its IUPAC name is [1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 10327461
• Molecular Formula: C39H40ClN5O6
• Molecular Weight: 710.23 g/mol
• Exact Mass: 709.27
• IUPAC Name: [1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c(Cl)c1
• InChI: InChI=1S/C39H40ClN5O6/c40-32-22-27(11-10-26(32)23-41-24-35(47)30-12-14-34(46)38-31(30)13-15-36(48)44-38)42-37(49)18-21-45-19-16-28(17-20-45)51-39(50)43-33-9-5-4-8-29(33)25-6-2-1-3-7-25/h1-15,22,28,35,41,46-47H,16-21,23-24H2,(H,42,49)(H,43,50)(H,44,48)/t35-/m0/s1
• InChIKey: NUZGHPRAJRDAHI-DHUJRADRSA-N
• XLogP: 6.42
• TPSA: 156.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.23
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10327461) is [1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c(Cl)c1.

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

The InChIKey is NUZGHPRAJRDAHI-DHUJRADRSA-N. The full InChI is InChI=1S/C39H40ClN5O6/c40-32-22-27(11-10-26(32)23-41-24-35(47)30-12-14-34(46)38-31(30)13-15-36(48)44-38)42-37(49)18-21-45-19-16-28(17-20-45)51-39(50)43-33-9-5-4-8-29(33)25-6-2-1-3-7-25/h1-15,22,28,35,41,46-47H,16-21,23-24H2,(H,42,49)(H,43,50)(H,44,48)/t35-/m0/s1.

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

[1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 710.23 g/mol, XLogP of 6.42, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10327461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).