1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one

C24H21N3O3 — CID 89148689

IUPAC1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1c[nH]c2ncc(-c3cccc(OCc4ccc(OC)cc4)c3)nc12
InChIInChI=1S/C24H21N3O3/c1-15(2)23(28)20-12-25-24-22(20)27-21(13-26-24)17-5-4-6-19(11-17)30-14-16-7-9-18(29-3)10-8-16/h4-13H,1,14H2,2-3H3,(H,25,26)
InChIKeyPKDMZVVKJHTCMO-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.97
Rot. Bonds7

About 1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one

1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one (PubChem CID 89148689) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one
PubChem CID89148689
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1c[nH]c2ncc(-c3cccc(OCc4ccc(OC)cc4)c3)nc12
InChIInChI=1S/C24H21N3O3/c1-15(2)23(28)20-12-25-24-22(20)27-21(13-26-24)17-5-4-6-19(11-17)30-14-16-7-9-18(29-3)10-8-16/h4-13H,1,14H2,2-3H3,(H,25,26)
InChIKeyPKDMZVVKJHTCMO-UHFFFAOYSA-N
XLogP4.97
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(4-methoxyphenyl)methoxy]phenyl]-1-propan-2-ylimidazole
CID 15749941
2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 90188040
N-(5-cyano-2-pyridinyl)-3-[(4-methoxyphenyl)methoxy]benzamide
CID 90237587
2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 59540774
3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 68636684
1-[2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540663
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CID 3684671
N-propan-2-yl-2-[3-(prop-2-enoylamino)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118641538
2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158117176
3-(3-methoxyphenyl)-1-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrazole-5-carboxamide
CID 121088744
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
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CID 46856863

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one (CID 89148689) is 1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1c[nH]c2ncc(-c3cccc(OCc4ccc(OC)cc4)c3)nc12.
What is the InChIKey of 1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one?
The InChIKey is PKDMZVVKJHTCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-15(2)23(28)20-12-25-24-22(20)27-21(13-26-24)17-5-4-6-19(11-17)30-14-16-7-9-18(29-3)10-8-16/h4-13H,1,14H2,2-3H3,(H,25,26).
What are the key properties of 1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one?
1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one has a molecular weight of 399.45 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4-methoxyphenyl)methoxy]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 89148689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).