tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate

C31H40N4O6 — CID 155161107

About tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate

tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate (PubChem CID 155161107) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
• PubChem CID: 155161107
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
• SMILES: CCc1c(-c2ccc(OC)c(OC)c2)n(C(=O)OC(C)(C)C)c2ncc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc12
• InChI: InChI=1S/C31H40N4O6/c1-10-21-25-27(32-18-22(33-25)19-13-15-34(16-14-19)28(36)40-30(2,3)4)35(29(37)41-31(5,6)7)26(21)20-11-12-23(38-8)24(17-20)39-9/h11-13,17-18H,10,14-16H2,1-9H3
• InChIKey: LWDGJTVDBUPLNK-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 105.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate (CID 155161107) is tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate is CCc1c(-c2ccc(OC)c(OC)c2)n(C(=O)OC(C)(C)C)c2ncc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc12.

What is the InChIKey of tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?

The InChIKey is LWDGJTVDBUPLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-10-21-25-27(32-18-22(33-25)19-13-15-34(16-14-19)28(36)40-30(2,3)4)35(29(37)41-31(5,6)7)26(21)20-11-12-23(38-8)24(17-20)39-9/h11-13,17-18H,10,14-16H2,1-9H3.

What are the key properties of tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?

tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate has a molecular weight of 564.68 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate is sourced from PubChem (CID 155161107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).