[1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C36H44N4O5 — CID 10438748

IUPAC[1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIInChI=1S/C36H44N4O5/c41-32-17-15-29(30-16-18-34(43)39-35(30)32)33(42)25-37-21-9-2-1-3-10-22-40-23-19-27(20-24-40)45-36(44)38-31-14-8-7-13-28(31)26-11-5-4-6-12-26/h4-8,11-18,27,33,37,41-42H,1-3,9-10,19-25H2,(H,38,44)(H,39,43)/t33-/m0/s1
InChIKeyKXDZFZWHYIWOHI-XIFFEERXSA-N
MW612.77 g/mol
LogP6.19
Rot. Bonds14

About [1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10438748) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is [1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10438748
Molecular FormulaC36H44N4O5
Molecular Weight612.77 g/mol
Exact Mass612.33
IUPAC Name[1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIInChI=1S/C36H44N4O5/c41-32-17-15-29(30-16-18-34(43)39-35(30)32)33(42)25-37-21-9-2-1-3-10-22-40-23-19-27(20-24-40)45-36(44)38-31-14-8-7-13-28(31)26-11-5-4-6-12-26/h4-8,11-18,27,33,37,41-42H,1-3,9-10,19-25H2,(H,38,44)(H,39,43)/t33-/m0/s1
InChIKeyKXDZFZWHYIWOHI-XIFFEERXSA-N
XLogP6.19
TPSA126.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 56.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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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-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10438748) is [1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1.
What is the InChIKey of [1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is KXDZFZWHYIWOHI-XIFFEERXSA-N. The full InChI is InChI=1S/C36H44N4O5/c41-32-17-15-29(30-16-18-34(43)39-35(30)32)33(42)25-37-21-9-2-1-3-10-22-40-23-19-27(20-24-40)45-36(44)38-31-14-8-7-13-28(31)26-11-5-4-6-12-26/h4-8,11-18,27,33,37,41-42H,1-3,9-10,19-25H2,(H,38,44)(H,39,43)/t33-/m0/s1.
What are the key properties of [1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 612.77 g/mol, XLogP of 6.19, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10438748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).