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

C41H45N5O6 — CID 118737357

IUPAC[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1N(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C41H45N5O6/c1-27-24-28(25-42-26-37(48)32-13-16-36(47)40-33(32)14-17-38(49)44-40)12-15-35(27)45(2)39(50)20-23-46-21-18-30(19-22-46)52-41(51)43-34-11-7-6-10-31(34)29-8-4-3-5-9-29/h3-17,24,30,37,42,47-48H,18-23,25-26H2,1-2H3,(H,43,51)(H,44,49)/t37-/m0/s1
InChIKeyVIJLXHRRASBMEY-QNGWXLTQSA-N
MW703.84 g/mol
LogP6.10
Rot. Bonds12

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

[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 118737357) has the molecular formula C41H45N5O6 and a molecular weight of 703.84 g/mol. Its IUPAC name is [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID118737357
Molecular FormulaC41H45N5O6
Molecular Weight703.84 g/mol
Exact Mass703.34
IUPAC Name[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1N(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C41H45N5O6/c1-27-24-28(25-42-26-37(48)32-13-16-36(47)40-33(32)14-17-38(49)44-40)12-15-35(27)45(2)39(50)20-23-46-21-18-30(19-22-46)52-41(51)43-34-11-7-6-10-31(34)29-8-4-3-5-9-29/h3-17,24,30,37,42,47-48H,18-23,25-26H2,1-2H3,(H,43,51)(H,44,49)/t37-/m0/s1
InChIKeyVIJLXHRRASBMEY-QNGWXLTQSA-N
XLogP6.10
TPSA147.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 56.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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Related Compounds

M37E3NE7QB
CID 9871386
(R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino)nonyl)piperidin-4-yl biphenyl-2-ylcarbamate
CID 9874175
(R)-1-(8-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino)octyl)piperidin-4-yl biphenyl-2-ylcarbamate
CID 9986442
5-[(1R)-2-[2-[4-[3-[4-(aminomethyl)phenyl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10239722
Biphenyl-2-ylcarbamic acid 1-[9-[[(R)-2-Hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl Ester
CID 10326800
[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
[1-[3-[2-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 10327462
(R)-1-(9-(2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethylamino)nonyl)piperidin-4-yl biphenyl-2-ylcarbamate
CID 10348864
[1-[3-[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 10372344
[1-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]amino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10394806
(R)-1-(7-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino)heptyl)piperidin-4-yl biphenyl-2-ylcarbamate
CID 10438748
[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10439505

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 118737357) is [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1N(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is VIJLXHRRASBMEY-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H45N5O6/c1-27-24-28(25-42-26-37(48)32-13-16-36(47)40-33(32)14-17-38(49)44-40)12-15-35(27)45(2)39(50)20-23-46-21-18-30(19-22-46)52-41(51)43-34-11-7-6-10-31(34)29-8-4-3-5-9-29/h3-17,24,30,37,42,47-48H,18-23,25-26H2,1-2H3,(H,43,51)(H,44,49)/t37-/m0/s1.
What are the key properties of [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 703.84 g/mol, XLogP of 6.10, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 118737357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).