(E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide

C34H39N5O5 — CID 155531927

IUPAC(E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2ccc(OC)c(OCc3nc(C)c(C)nc3C)c2)ccc1OCc1nc(C)c(C)nc1C
InChIInChI=1S/C34H39N5O5/c1-20-22(3)38-28(24(5)36-20)18-43-31-13-10-27(16-32(31)42-8)17-35-34(40)14-11-26-9-12-30(41-7)33(15-26)44-19-29-25(6)37-21(2)23(4)39-29/h9-16H,17-19H2,1-8H3,(H,35,40)/b14-11+
InChIKeyDOKKMMQJSZJYAI-SDNWHVSQSA-N
MW597.72 g/mol
LogP5.62
Rot. Bonds12

About (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide

(E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide (PubChem CID 155531927) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide
PubChem CID155531927
Molecular FormulaC34H39N5O5
Molecular Weight597.72 g/mol
Exact Mass597.30
IUPAC Name(E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2ccc(OC)c(OCc3nc(C)c(C)nc3C)c2)ccc1OCc1nc(C)c(C)nc1C
InChIInChI=1S/C34H39N5O5/c1-20-22(3)38-28(24(5)36-20)18-43-31-13-10-27(16-32(31)42-8)17-35-34(40)14-11-26-9-12-30(41-7)33(15-26)44-19-29-25(6)37-21(2)23(4)39-29/h9-16H,17-19H2,1-8H3,(H,35,40)/b14-11+
InChIKeyDOKKMMQJSZJYAI-SDNWHVSQSA-N
XLogP5.62
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
(E)-3-(4-methoxyphenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]prop-2-enamide
CID 54776580
N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76866169
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
(E)-3-(3-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]prop-2-enamide
CID 27838770
(E)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90129447
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2470873
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 26447128
3-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55708051

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide (CID 155531927) is (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide is COc1cc(CNC(=O)/C=C/c2ccc(OC)c(OCc3nc(C)c(C)nc3C)c2)ccc1OCc1nc(C)c(C)nc1C.
What is the InChIKey of (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide?
The InChIKey is DOKKMMQJSZJYAI-SDNWHVSQSA-N. The full InChI is InChI=1S/C34H39N5O5/c1-20-22(3)38-28(24(5)36-20)18-43-31-13-10-27(16-32(31)42-8)17-35-34(40)14-11-26-9-12-30(41-7)33(15-26)44-19-29-25(6)37-21(2)23(4)39-29/h9-16H,17-19H2,1-8H3,(H,35,40)/b14-11+.
What are the key properties of (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide?
(E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide has a molecular weight of 597.72 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-N-[[3-methoxy-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 155531927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).