N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide

C26H32N4O4 — CID 110069444

About N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide

N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide (PubChem CID 110069444) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide.

Molecular Properties

• Compound Name: N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
• PubChem CID: 110069444
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
• SMILES: CNC(=O)C12CCCCN(C(=O)c3cccnc3)CCOc3ccccc3C(=O)N(CC1)CC2
• InChI: InChI=1S/C26H32N4O4/c1-27-25(33)26-10-4-5-14-29(23(31)20-7-6-13-28-19-20)17-18-34-22-9-3-2-8-21(22)24(32)30(15-11-26)16-12-26/h2-3,6-9,13,19H,4-5,10-12,14-18H2,1H3,(H,27,33)
• InChIKey: NOUNQVZXMDESLV-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?

The IUPAC name of N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide (CID 110069444) is N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide.

What is the SMILES notation for N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?

The canonical SMILES for N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide is CNC(=O)C12CCCCN(C(=O)c3cccnc3)CCOc3ccccc3C(=O)N(CC1)CC2.

What is the InChIKey of N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?

The InChIKey is NOUNQVZXMDESLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-27-25(33)26-10-4-5-14-29(23(31)20-7-6-13-28-19-20)17-18-34-22-9-3-2-8-21(22)24(32)30(15-11-26)16-12-26/h2-3,6-9,13,19H,4-5,10-12,14-18H2,1H3,(H,27,33).

What are the key properties of N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?

N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 110069444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).