(E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one

C46H58N6O8 — CID 143923893

IUPAC(E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
SMILESC1CCCCC1.O=C(O)/C=C/C(=O)O.O=c1ccc2c(C(O)CNCCc3ccc(CCN4CCC(Cn5cnc(C(O)c6ccccc6)n5)CC4)cc3)ccc(O)c2[nH]1
InChIInChI=1S/C36H42N6O4.C6H12.C4H4O4/c43-31-12-10-29(30-11-13-33(45)39-34(30)31)32(44)22-37-18-14-25-6-8-26(9-7-25)15-19-41-20-16-27(17-21-41)23-42-24-38-36(40-42)35(46)28-4-2-1-3-5-28;1-2-4-6-5-3-1;5-3(6)1-2-4(7)8/h1-13,24,27,32,35,37,43-44,46H,14-23H2,(H,39,45);1-6H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyGELLZIUAFPUIDJ-WXXKFALUSA-N
MW823.00 g/mol
LogP5.78
Rot. Bonds15

About (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one

(E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one (PubChem CID 143923893) has the molecular formula C46H58N6O8 and a molecular weight of 823.00 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
PubChem CID143923893
Molecular FormulaC46H58N6O8
Molecular Weight823.00 g/mol
Exact Mass822.43
IUPAC Name(E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
SMILESC1CCCCC1.O=C(O)/C=C/C(=O)O.O=c1ccc2c(C(O)CNCCc3ccc(CCN4CCC(Cn5cnc(C(O)c6ccccc6)n5)CC4)cc3)ccc(O)c2[nH]1
InChIInChI=1S/C36H42N6O4.C6H12.C4H4O4/c43-31-12-10-29(30-11-13-33(45)39-34(30)31)32(44)22-37-18-14-25-6-8-26(9-7-25)15-19-41-20-16-27(17-21-41)23-42-24-38-36(40-42)35(46)28-4-2-1-3-5-28;1-2-4-6-5-3-1;5-3(6)1-2-4(7)8/h1-13,24,27,32,35,37,43-44,46H,14-23H2,(H,39,45);1-6H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyGELLZIUAFPUIDJ-WXXKFALUSA-N
XLogP5.78
TPSA214.13 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 55.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one with MolForge

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Related Compounds

8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one
CID 143923897
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
5-[2-[9-[4-[[3-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 143923900
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566
N-benzyl-3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 143535728
N-benzyl-3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 68927952
(1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate
CID 145136100
[1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 123962903
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 54770822
[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]urea
CID 91361078
[1-[8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118352826

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
The IUPAC name of (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one (CID 143923893) is (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one is C1CCCCC1.O=C(O)/C=C/C(=O)O.O=c1ccc2c(C(O)CNCCc3ccc(CCN4CCC(Cn5cnc(C(O)c6ccccc6)n5)CC4)cc3)ccc(O)c2[nH]1.
What is the InChIKey of (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
The InChIKey is GELLZIUAFPUIDJ-WXXKFALUSA-N. The full InChI is InChI=1S/C36H42N6O4.C6H12.C4H4O4/c43-31-12-10-29(30-11-13-33(45)39-34(30)31)32(44)22-37-18-14-25-6-8-26(9-7-25)15-19-41-20-16-27(17-21-41)23-42-24-38-36(40-42)35(46)28-4-2-1-3-5-28;1-2-4-6-5-3-1;5-3(6)1-2-4(7)8/h1-13,24,27,32,35,37,43-44,46H,14-23H2,(H,39,45);1-6H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
(E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 823.00 g/mol, XLogP of 5.78, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;cyclohexane;8-hydroxy-5-[1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 143923893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).