(E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one

C36H36N4O6 — CID 56834331

IUPAC(E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cccnc2)cc(CN2CCN(Cc3cc(C(=O)/C=C/c4cccnc4)cc(OC)c3O)CC2)c1O
InChIInChI=1S/C36H36N4O6/c1-45-33-19-27(31(41)9-7-25-5-3-11-37-21-25)17-29(35(33)43)23-39-13-15-40(16-14-39)24-30-18-28(20-34(46-2)36(30)44)32(42)10-8-26-6-4-12-38-22-26/h3-12,17-22,43-44H,13-16,23-24H2,1-2H3/b9-7+,10-8+
InChIKeyWQLILQCKWFGHAQ-FIFLTTCUSA-N
MW620.71 g/mol
LogP5.01
Rot. Bonds12

About (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 56834331) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID56834331
Molecular FormulaC36H36N4O6
Molecular Weight620.71 g/mol
Exact Mass620.26
IUPAC Name(E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cccnc2)cc(CN2CCN(Cc3cc(C(=O)/C=C/c4cccnc4)cc(OC)c3O)CC2)c1O
InChIInChI=1S/C36H36N4O6/c1-45-33-19-27(31(41)9-7-25-5-3-11-37-21-25)17-29(35(33)43)23-39-13-15-40(16-14-39)24-30-18-28(20-34(46-2)36(30)44)32(42)10-8-26-6-4-12-38-22-26/h3-12,17-22,43-44H,13-16,23-24H2,1-2H3/b9-7+,10-8+
InChIKeyWQLILQCKWFGHAQ-FIFLTTCUSA-N
XLogP5.01
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 53320004
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
(E)-1-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6366746
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
(1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione
CID 16722591
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
(E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 23067304
(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 34823435
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 56834331) is (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one is COc1cc(C(=O)/C=C/c2cccnc2)cc(CN2CCN(Cc3cc(C(=O)/C=C/c4cccnc4)cc(OC)c3O)CC2)c1O.
What is the InChIKey of (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is WQLILQCKWFGHAQ-FIFLTTCUSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-45-33-19-27(31(41)9-7-25-5-3-11-37-21-25)17-29(35(33)43)23-39-13-15-40(16-14-39)24-30-18-28(20-34(46-2)36(30)44)32(42)10-8-26-6-4-12-38-22-26/h3-12,17-22,43-44H,13-16,23-24H2,1-2H3/b9-7+,10-8+.
What are the key properties of (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 620.71 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 56834331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).