tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate

C27H36N4O6 — CID 67345523

IUPACtert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate
SMILESCOc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C(=O)OC(C)(C)C)C4)c3n2)cc(OC)c1OC
InChIInChI=1S/C27H36N4O6/c1-26(2,3)37-25(33)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/h11-14,23,32H,8-10,15H2,1-7H3,(H,28,29)
InChIKeyXFBHCFSRUQMOQW-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate

tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate (PubChem CID 67345523) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate
PubChem CID67345523
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Nametert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate
SMILESCOc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C(=O)OC(C)(C)C)C4)c3n2)cc(OC)c1OC
InChIInChI=1S/C27H36N4O6/c1-26(2,3)37-25(33)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/h11-14,23,32H,8-10,15H2,1-7H3,(H,28,29)
InChIKeyXFBHCFSRUQMOQW-UHFFFAOYSA-N
XLogP4.72
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate (CID 67345523) is tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate is COc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C(=O)OC(C)(C)C)C4)c3n2)cc(OC)c1OC.
What is the InChIKey of tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is XFBHCFSRUQMOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-26(2,3)37-25(33)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/h11-14,23,32H,8-10,15H2,1-7H3,(H,28,29).
What are the key properties of tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate?
tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 67345523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).