(1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C44H50N6O8 — CID 158860803

IUPAC(1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCC4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCC4)c3n2)cc(OC)c1OC
InChIInChI=1S/2C22H25N3O4/c2*1-22(7-5-6-8-22)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-2)19(29-4)17(10-13)28-3/h2*9-12H,5-8H2,1-4H3,(H,23,24)
InChIKeyJAPZPOKLPQYMBO-UHFFFAOYSA-N
MW790.92 g/mol
LogP8.83
Rot. Bonds12

About (1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

(1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 158860803) has the molecular formula C44H50N6O8 and a molecular weight of 790.92 g/mol. Its IUPAC name is (1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID158860803
Molecular FormulaC44H50N6O8
Molecular Weight790.92 g/mol
Exact Mass790.37
IUPAC Name(1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCC4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCC4)c3n2)cc(OC)c1OC
InChIInChI=1S/2C22H25N3O4/c2*1-22(7-5-6-8-22)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-2)19(29-4)17(10-13)28-3/h2*9-12H,5-8H2,1-4H3,(H,23,24)
InChIKeyJAPZPOKLPQYMBO-UHFFFAOYSA-N
XLogP8.83
TPSA172.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.92
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of (1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 158860803) is (1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for (1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for (1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCC4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCC4)c3n2)cc(OC)c1OC.
What is the InChIKey of (1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is JAPZPOKLPQYMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25N3O4/c2*1-22(7-5-6-8-22)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-2)19(29-4)17(10-13)28-3/h2*9-12H,5-8H2,1-4H3,(H,23,24).
What are the key properties of (1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
(1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 790.92 g/mol, XLogP of 8.83, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 158860803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).