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

C46H46ClN5O6 — CID 66968271

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

[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66968271) has the molecular formula C46H46ClN5O6 and a molecular weight of 800.36 g/mol. Its IUPAC name is [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66968271
• Molecular Formula: C46H46ClN5O6
• Molecular Weight: 800.36 g/mol
• Exact Mass: 799.31
• IUPAC Name: [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-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(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1Cl
• InChI: InChI=1S/C46H46ClN5O6/c47-38-27-32(28-48-29-41(53)36-16-19-42(45-37(36)17-20-43(54)51-45)57-30-31-9-3-1-4-10-31)15-18-40(38)49-44(55)23-26-52-24-21-34(22-25-52)58-46(56)50-39-14-8-7-13-35(39)33-11-5-2-6-12-33/h1-20,27,34,41,48,53H,21-26,28-30H2,(H,49,55)(H,50,56)(H,51,54)/t41-/m0/s1
• InChIKey: NXXJNGMWQMAPTF-RWYGWLOXSA-N
• XLogP: 8.29
• TPSA: 145.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.36
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66968271) is [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-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-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-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(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1Cl.

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

The InChIKey is NXXJNGMWQMAPTF-RWYGWLOXSA-N. The full InChI is InChI=1S/C46H46ClN5O6/c47-38-27-32(28-48-29-41(53)36-16-19-42(45-37(36)17-20-43(54)51-45)57-30-31-9-3-1-4-10-31)15-18-40(38)49-44(55)23-26-52-24-21-34(22-25-52)58-46(56)50-39-14-8-7-13-35(39)33-11-5-2-6-12-33/h1-20,27,34,41,48,53H,21-26,28-30H2,(H,49,55)(H,50,56)(H,51,54)/t41-/m0/s1.

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

[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 800.36 g/mol, XLogP of 8.29, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66968271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).