N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide

C23H28N4O4 — CID 78454372

About N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide

N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide (PubChem CID 78454372) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide
• PubChem CID: 78454372
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide
• SMILES: CC(=O)N1CCC(N2CC3CC(C2)c2ccc(NC(=O)c4ccco4)c(=O)n2C3)CC1
• InChI: InChI=1S/C23H28N4O4/c1-15(28)25-8-6-18(7-9-25)26-12-16-11-17(14-26)20-5-4-19(23(30)27(20)13-16)24-22(29)21-3-2-10-31-21/h2-5,10,16-18H,6-9,11-14H2,1H3,(H,24,29)
• InChIKey: FTPKWONYYPZYRT-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 87.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide?

The IUPAC name of N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide (CID 78454372) is N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide.

What is the SMILES notation for N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide?

The canonical SMILES for N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide is CC(=O)N1CCC(N2CC3CC(C2)c2ccc(NC(=O)c4ccco4)c(=O)n2C3)CC1.

What is the InChIKey of N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide?

The InChIKey is FTPKWONYYPZYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-15(28)25-8-6-18(7-9-25)26-12-16-11-17(14-26)20-5-4-19(23(30)27(20)13-16)24-22(29)21-3-2-10-31-21/h2-5,10,16-18H,6-9,11-14H2,1H3,(H,24,29).

What are the key properties of N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide?

N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide is sourced from PubChem (CID 78454372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).