2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one

C35H36N6O7 — CID 152730513

IUPAC2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(C)C(=O)C(C)c4c[nH]c5ncc(-c6cc(OC)c(OC)c(OC)c6)nc45)c3n2)cc(OC)c1OC
InChIInChI=1S/C35H36N6O7/c1-17(21-13-36-34-29(21)40-23(15-38-34)19-9-25(43-3)32(47-7)26(10-19)44-4)31(42)18(2)22-14-37-35-30(22)41-24(16-39-35)20-11-27(45-5)33(48-8)28(12-20)46-6/h9-18H,1-8H3,(H,36,38)(H,37,39)
InChIKeyZXNCTOMFQVUXHQ-UHFFFAOYSA-N
MW652.71 g/mol
LogP6.09
Rot. Bonds12

About 2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one

2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one (PubChem CID 152730513) has the molecular formula C35H36N6O7 and a molecular weight of 652.71 g/mol. Its IUPAC name is 2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one
PubChem CID152730513
Molecular FormulaC35H36N6O7
Molecular Weight652.71 g/mol
Exact Mass652.26
IUPAC Name2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(C)C(=O)C(C)c4c[nH]c5ncc(-c6cc(OC)c(OC)c(OC)c6)nc45)c3n2)cc(OC)c1OC
InChIInChI=1S/C35H36N6O7/c1-17(21-13-36-34-29(21)40-23(15-38-34)19-9-25(43-3)32(47-7)26(10-19)44-4)31(42)18(2)22-14-37-35-30(22)41-24(16-39-35)20-11-27(45-5)33(48-8)28(12-20)46-6/h9-18H,1-8H3,(H,36,38)(H,37,39)
InChIKeyZXNCTOMFQVUXHQ-UHFFFAOYSA-N
XLogP6.09
TPSA155.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one?
The IUPAC name of 2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one (CID 152730513) is 2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one is COc1cc(-c2cnc3[nH]cc(C(C)C(=O)C(C)c4c[nH]c5ncc(-c6cc(OC)c(OC)c(OC)c6)nc45)c3n2)cc(OC)c1OC.
What is the InChIKey of 2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one?
The InChIKey is ZXNCTOMFQVUXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O7/c1-17(21-13-36-34-29(21)40-23(15-38-34)19-9-25(43-3)32(47-7)26(10-19)44-4)31(42)18(2)22-14-37-35-30(22)41-24(16-39-35)20-11-27(45-5)33(48-8)28(12-20)46-6/h9-18H,1-8H3,(H,36,38)(H,37,39).
What are the key properties of 2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one?
2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one has a molecular weight of 652.71 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-3-one is sourced from PubChem (CID 152730513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).