3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide

C28H38N8O2 — CID 166452795

About 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 166452795) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 166452795
• Molecular Formula: C28H38N8O2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.31
• IUPAC Name: 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: CC1(c2ccc(Nc3nc(N4CCCC(N5CC6CCCN6C5=O)C4)cnc3C(N)=O)cc2)CCNCC1
• InChI: InChI=1S/C28H38N8O2/c1-28(10-12-30-13-11-28)19-6-8-20(9-7-19)32-26-24(25(29)37)31-16-23(33-26)34-14-2-4-21(17-34)36-18-22-5-3-15-35(22)27(36)38/h6-9,16,21-22,30H,2-5,10-15,17-18H2,1H3,(H2,29,37)(H,32,33)
• InChIKey: VTRWOIBNLAXWBO-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 119.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 166452795) is 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide is CC1(c2ccc(Nc3nc(N4CCCC(N5CC6CCCN6C5=O)C4)cnc3C(N)=O)cc2)CCNCC1.

What is the InChIKey of 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is VTRWOIBNLAXWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-28(10-12-30-13-11-28)19-6-8-20(9-7-19)32-26-24(25(29)37)31-16-23(33-26)34-14-2-4-21(17-34)36-18-22-5-3-15-35(22)27(36)38/h6-9,16,21-22,30H,2-5,10-15,17-18H2,1H3,(H2,29,37)(H,32,33).

What are the key properties of 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 166452795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).