N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide

C34H34N4O5 — CID 90645346

IUPACN-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide
SMILESO=C(NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H34N4O5/c39-30-16-14-28(29-15-17-32(41)38-33(29)30)31(40)22-35-19-18-23-6-8-25(9-7-23)37-26-10-12-27(13-11-26)43-21-20-36-34(42)24-4-2-1-3-5-24/h1-17,31,35,37,39-40H,18-22H2,(H,36,42)(H,38,41)/t31-/m0/s1
InChIKeyMAGFMLFJHURCEK-HKBQPEDESA-N
MW578.67 g/mol
LogP4.65
Rot. Bonds13

About N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide

N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide (PubChem CID 90645346) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide
PubChem CID90645346
Molecular FormulaC34H34N4O5
Molecular Weight578.67 g/mol
Exact Mass578.25
IUPAC NameN-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide
SMILESO=C(NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H34N4O5/c39-30-16-14-28(29-15-17-32(41)38-33(29)30)31(40)22-35-19-18-23-6-8-25(9-7-23)37-26-10-12-27(13-11-26)43-21-20-36-34(42)24-4-2-1-3-5-24/h1-17,31,35,37,39-40H,18-22H2,(H,36,42)(H,38,41)/t31-/m0/s1
InChIKeyMAGFMLFJHURCEK-HKBQPEDESA-N
XLogP4.65
TPSA135.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 54.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide?
The IUPAC name of N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide (CID 90645346) is N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide.
What is the SMILES notation for N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide?
The canonical SMILES for N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide is O=C(NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)c1ccccc1.
What is the InChIKey of N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide?
The InChIKey is MAGFMLFJHURCEK-HKBQPEDESA-N. The full InChI is InChI=1S/C34H34N4O5/c39-30-16-14-28(29-15-17-32(41)38-33(29)30)31(40)22-35-19-18-23-6-8-25(9-7-23)37-26-10-12-27(13-11-26)43-21-20-36-34(42)24-4-2-1-3-5-24/h1-17,31,35,37,39-40H,18-22H2,(H,36,42)(H,38,41)/t31-/m0/s1.
What are the key properties of N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide?
N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide has a molecular weight of 578.67 g/mol, XLogP of 4.65, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide is sourced from PubChem (CID 90645346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).