N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide

C23H22N4O3S — CID 78454200

About N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide

N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide (PubChem CID 78454200) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide
• PubChem CID: 78454200
• Molecular Formula: C23H22N4O3S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.14
• IUPAC Name: N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide
• SMILES: O=C(Nc1ccc2n(c1=O)CC1CC2CN(C(=O)Cc2cccs2)C1)c1ccncc1
• InChI: InChI=1S/C23H22N4O3S/c28-21(11-18-2-1-9-31-18)26-12-15-10-17(14-26)20-4-3-19(23(30)27(20)13-15)25-22(29)16-5-7-24-8-6-16/h1-9,15,17H,10-14H2,(H,25,29)
• InChIKey: SVXCXUDZHWSGRC-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide (CID 78454200) is N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide.

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

The canonical SMILES for N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide is O=C(Nc1ccc2n(c1=O)CC1CC2CN(C(=O)Cc2cccs2)C1)c1ccncc1.

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

The InChIKey is SVXCXUDZHWSGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-21(11-18-2-1-9-31-18)26-12-15-10-17(14-26)20-4-3-19(23(30)27(20)13-15)25-22(29)16-5-7-24-8-6-16/h1-9,15,17H,10-14H2,(H,25,29).

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

N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 78454200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).