2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one

C44H52N6O8 — CID 159218154

IUPAC2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one
SMILESC=CCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12.CCCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12
InChIInChI=1S/C22H27N3O4.C22H25N3O4/c2*1-7-8-22(2,3)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-4)19(29-6)17(10-13)28-5/h9-12H,7-8H2,1-6H3,(H,23,24);7,9-12H,1,8H2,2-6H3,(H,23,24)
InChIKeyKRINWLKQQTYDOB-UHFFFAOYSA-N
MW792.93 g/mol
LogP9.10
Rot. Bonds16

About 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one

2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one (PubChem CID 159218154) has the molecular formula C44H52N6O8 and a molecular weight of 792.93 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one
PubChem CID159218154
Molecular FormulaC44H52N6O8
Molecular Weight792.93 g/mol
Exact Mass792.38
IUPAC Name2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one
SMILESC=CCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12.CCCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12
InChIInChI=1S/C22H27N3O4.C22H25N3O4/c2*1-7-8-22(2,3)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-4)19(29-6)17(10-13)28-5/h9-12H,7-8H2,1-6H3,(H,23,24);7,9-12H,1,8H2,2-6H3,(H,23,24)
InChIKeyKRINWLKQQTYDOB-UHFFFAOYSA-N
XLogP9.10
TPSA172.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.93
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one with MolForge

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Related Compounds

Sabizabulin
CID 53379371
Bay 61-3606
CID 10200390
N-(Propan-2-Yl)-2-(3,4,5-Trimethoxyphenyl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 44205381
[2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
CID 69038102
2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195227
2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195228
N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58438607
[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
CID 134814244
[2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
CID 138454919
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10156251
BAY 61-3606 dihydrochloride
CID 11784504
2-(3,4-dimethoxyphenyl)-N-(1-hydroxypropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 44205825

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one (CID 159218154) is 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one is C=CCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12.CCCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12.
What is the InChIKey of 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one?
The InChIKey is KRINWLKQQTYDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.C22H25N3O4/c2*1-7-8-22(2,3)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-4)19(29-6)17(10-13)28-5/h9-12H,7-8H2,1-6H3,(H,23,24);7,9-12H,1,8H2,2-6H3,(H,23,24).
What are the key properties of 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one?
2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one has a molecular weight of 792.93 g/mol, XLogP of 9.10, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one is sourced from PubChem (CID 159218154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).