[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C38H48N4O5 — CID 10326800

IUPAC[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIInChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)
InChIKeyNVEMUJANQDPDSC-UHFFFAOYSA-N
MW640.83 g/mol
LogP6.97
Rot. Bonds16

About [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10326800) has the molecular formula C38H48N4O5 and a molecular weight of 640.83 g/mol. Its IUPAC name is [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10326800
Molecular FormulaC38H48N4O5
Molecular Weight640.83 g/mol
Exact Mass640.36
IUPAC Name[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIInChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)
InChIKeyNVEMUJANQDPDSC-UHFFFAOYSA-N
XLogP6.97
TPSA126.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 56.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Abediterol
CID 11962616
Procaterol
CID 688563
Carmoterol
CID 63952
Procaterol free base
CID 688561
Procaterol Hydrochloride
CID 16219912
8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone
CID 4916
8-hydroxy-5-(1-hydroxy-2-(isopropylamino)butyl)quinolin-2(1H)-one hydrochloride
CID 656601
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
(R)-1-(9-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)nonyl)piperidin-4-yl biphenyl-2-ylcarbamate
CID 10054373
5-[(1R)-2-[2-[4-[3-[4-(aminomethyl)phenyl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10239722

Frequently Asked Questions

What is the IUPAC name of [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10326800) is [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1.
What is the InChIKey of [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is NVEMUJANQDPDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45).
What are the key properties of [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 640.83 g/mol, XLogP of 6.97, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10326800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).