(E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate

C61H73ClN6O17 — CID 91668272

IUPAC(E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate
SMILESCCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H17ClN2O3.2C19H24N2O4.C4H4O4.2H2O/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24;2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h4-11,23H,3H2,1-2H3;2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;;;2-1+;;/t;2*13-,19+;;;/m.11.../s1
InChIKeyISKJKAGILAIZPS-KEPUHMGGSA-N
MW1197.73 g/mol
LogP6.07
Rot. Bonds23

About (E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate

(E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate (PubChem CID 91668272) has the molecular formula C61H73ClN6O17 and a molecular weight of 1197.73 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate
PubChem CID91668272
Molecular FormulaC61H73ClN6O17
Molecular Weight1197.73 g/mol
Exact Mass1196.47
IUPAC Name(E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate
SMILESCCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H17ClN2O3.2C19H24N2O4.C4H4O4.2H2O/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24;2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h4-11,23H,3H2,1-2H3;2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;;;2-1+;;/t;2*13-,19+;;;/m.11.../s1
InChIKeyISKJKAGILAIZPS-KEPUHMGGSA-N
XLogP6.07
TPSA381.78 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001197.73
LogP ≤ 56.07
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide)
CID 66509068
(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 123134656
2-amino-4-[1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenol;N-[2-hydroxy-5-[1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 159413933
(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)
CID 169443535
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]phenyl]formamide
CID 141123445
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-(trideuterio(113C)methoxy)phenyl]propan-2-yl]amino]ethyl]phenyl]formamide
CID 76973568
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide
CID 86293364
5-chloro-N-ethyl-4-hydroxy-1-methyl-N-(4-methylphenyl)-2-oxoquinoline-3-carboxamide
CID 70122373
(E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide
CID 172653229
5-chloro-N-ethyl-4-hydroxy-1-iodo-2-oxo-N-phenylquinoline-3-carboxamide
CID 90334675
N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid
CID 24880071
N-ethyl-4-hydroxy-5-iodo-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 90346178

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate?
The IUPAC name of (E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate (CID 91668272) is (E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate.
What is the SMILES notation for (E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate?
The canonical SMILES for (E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate is CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate?
The InChIKey is ISKJKAGILAIZPS-KEPUHMGGSA-N. The full InChI is InChI=1S/C19H17ClN2O3.2C19H24N2O4.C4H4O4.2H2O/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24;2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h4-11,23H,3H2,1-2H3;2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;;;2-1+;;/t;2*13-,19+;;;/m.11.../s1.
What are the key properties of (E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate?
(E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate has a molecular weight of 1197.73 g/mol, XLogP of 6.07, 23 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide);dihydrate is sourced from PubChem (CID 91668272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).