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

C41H45N5O6 — CID 118737354

IUPAC[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C41H45N5O6/c1-26-23-34(27(2)22-29(26)24-42-25-37(48)32-12-14-36(47)39-33(32)13-15-38(49)45-39)40(50)43-18-21-46-19-16-30(17-20-46)52-41(51)44-35-11-7-6-10-31(35)28-8-4-3-5-9-28/h3-15,22-23,30,37,42,47-48H,16-21,24-25H2,1-2H3,(H,43,50)(H,44,51)(H,45,49)/t37-/m0/s1
InChIKeyWTMCCDLGHBYXDM-QNGWXLTQSA-N
MW703.84 g/mol
LogP5.78
Rot. Bonds12

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

[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 118737354) has the molecular formula C41H45N5O6 and a molecular weight of 703.84 g/mol. Its IUPAC name is [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID118737354
Molecular FormulaC41H45N5O6
Molecular Weight703.84 g/mol
Exact Mass703.34
IUPAC Name[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C41H45N5O6/c1-26-23-34(27(2)22-29(26)24-42-25-37(48)32-12-14-36(47)39-33(32)13-15-38(49)45-39)40(50)43-18-21-46-19-16-30(17-20-46)52-41(51)44-35-11-7-6-10-31(35)28-8-4-3-5-9-28/h3-15,22-23,30,37,42,47-48H,16-21,24-25H2,1-2H3,(H,43,50)(H,44,51)(H,45,49)/t37-/m0/s1
InChIKeyWTMCCDLGHBYXDM-QNGWXLTQSA-N
XLogP5.78
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 55.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 118737354) is [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is Cc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is WTMCCDLGHBYXDM-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H45N5O6/c1-26-23-34(27(2)22-29(26)24-42-25-37(48)32-12-14-36(47)39-33(32)13-15-38(49)45-39)40(50)43-18-21-46-19-16-30(17-20-46)52-41(51)44-35-11-7-6-10-31(35)28-8-4-3-5-9-28/h3-15,22-23,30,37,42,47-48H,16-21,24-25H2,1-2H3,(H,43,50)(H,44,51)(H,45,49)/t37-/m0/s1.
What are the key properties of [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 703.84 g/mol, XLogP of 5.78, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2,5-dimethylbenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 118737354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).