[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate

C27H34N4O6 — CID 174623806

IUPAC[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCN(OC(=O)C(C)(C)C)C4)c3n2)cc(OC)c1OC
InChIInChI=1S/C27H34N4O6/c1-26(2,3)25(33)37-31-10-8-9-27(4,15-31)23(32)17-13-28-24-21(17)30-18(14-29-24)16-11-19(34-5)22(36-7)20(12-16)35-6/h11-14H,8-10,15H2,1-7H3,(H,28,29)
InChIKeyXSTUPQFCTUXBRM-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.44
Rot. Bonds7

About [3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate

[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174623806) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is [3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174623806
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCN(OC(=O)C(C)(C)C)C4)c3n2)cc(OC)c1OC
InChIInChI=1S/C27H34N4O6/c1-26(2,3)25(33)37-31-10-8-9-27(4,15-31)23(32)17-13-28-24-21(17)30-18(14-29-24)16-11-19(34-5)22(36-7)20(12-16)35-6/h11-14H,8-10,15H2,1-7H3,(H,28,29)
InChIKeyXSTUPQFCTUXBRM-UHFFFAOYSA-N
XLogP4.44
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174623806) is [3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate is COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCN(OC(=O)C(C)(C)C)C4)c3n2)cc(OC)c1OC.
What is the InChIKey of [3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is XSTUPQFCTUXBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-26(2,3)25(33)37-31-10-8-9-27(4,15-31)23(32)17-13-28-24-21(17)30-18(14-29-24)16-11-19(34-5)22(36-7)20(12-16)35-6/h11-14H,8-10,15H2,1-7H3,(H,28,29).
What are the key properties of [3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 510.59 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174623806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).