(3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile

C47H53N9O9 — CID 158782567

About (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile

(3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 158782567) has the molecular formula C47H53N9O9 and a molecular weight of 888.00 g/mol. Its IUPAC name is (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 158782567
• Molecular Formula: C47H53N9O9
• Molecular Weight: 888.00 g/mol
• Exact Mass: 887.40
• IUPAC Name: (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCN(C(=O)CC#N)C4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCNC4)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C25H27N5O5.C22H26N4O4/c1-25(7-5-9-30(14-25)20(31)6-8-26)23(32)16-12-27-24-21(16)29-17(13-28-24)15-10-18(33-2)22(35-4)19(11-15)34-3;1-22(6-5-7-23-12-22)20(27)14-10-24-21-18(14)26-15(11-25-21)13-8-16(28-2)19(30-4)17(9-13)29-3/h10-13H,5-7,9,14H2,1-4H3,(H,27,28);8-11,23H,5-7,12H2,1-4H3,(H,24,25)
• InChIKey: IRGNNWAOMBEYSM-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 228.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.00
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile (CID 158782567) is (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile is COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCN(C(=O)CC#N)C4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCNC4)c3n2)cc(OC)c1OC.

What is the InChIKey of (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is IRGNNWAOMBEYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5.C22H26N4O4/c1-25(7-5-9-30(14-25)20(31)6-8-26)23(32)16-12-27-24-21(16)29-17(13-28-24)15-10-18(33-2)22(35-4)19(11-15)34-3;1-22(6-5-7-23-12-22)20(27)14-10-24-21-18(14)26-15(11-25-21)13-8-16(28-2)19(30-4)17(9-13)29-3/h10-13H,5-7,9,14H2,1-4H3,(H,27,28);8-11,23H,5-7,12H2,1-4H3,(H,24,25).

What are the key properties of (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile?

(3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 888.00 g/mol, XLogP of 6.60, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;3-[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 158782567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).