N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide

C22H28N4O3 — CID 85006838

About N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide

N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide (PubChem CID 85006838) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide
• PubChem CID: 85006838
• Molecular Formula: C22H28N4O3
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.22
• IUPAC Name: N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide
• SMILES: CN1CCC(N2CC3CC(C2)c2c(NC(=O)c4ccco4)ccc(=O)n2C3)CC1
• InChI: InChI=1S/C22H28N4O3/c1-24-8-6-17(7-9-24)25-12-15-11-16(14-25)21-18(4-5-20(27)26(21)13-15)23-22(28)19-3-2-10-29-19/h2-5,10,15-17H,6-9,11-14H2,1H3,(H,23,28)
• InChIKey: ANIZFVGXXXKLSO-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide?

The IUPAC name of N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide (CID 85006838) is N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide.

What is the SMILES notation for N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide?

The canonical SMILES for N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide is CN1CCC(N2CC3CC(C2)c2c(NC(=O)c4ccco4)ccc(=O)n2C3)CC1.

What is the InChIKey of N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide?

The InChIKey is ANIZFVGXXXKLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-24-8-6-17(7-9-24)25-12-15-11-16(14-25)21-18(4-5-20(27)26(21)13-15)23-22(28)19-3-2-10-29-19/h2-5,10,15-17H,6-9,11-14H2,1H3,(H,23,28).

What are the key properties of N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide?

N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide is sourced from PubChem (CID 85006838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).