2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

C23H37N3O3 — CID 91904559

About 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 91904559) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
• PubChem CID: 91904559
• Molecular Formula: C23H37N3O3
• Molecular Weight: 403.57 g/mol
• Exact Mass: 403.28
• IUPAC Name: 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
• SMILES: CC(C)COc1cc(=O)n2c(c1C(=O)NCCCN1CCCCC1)CCCCC2
• InChI: InChI=1S/C23H37N3O3/c1-18(2)17-29-20-16-21(27)26-15-8-3-5-10-19(26)22(20)23(28)24-11-9-14-25-12-6-4-7-13-25/h16,18H,3-15,17H2,1-2H3,(H,24,28)
• InChIKey: XDINQBYRIIHBRO-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?

The IUPAC name of 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 91904559) is 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

What is the SMILES notation for 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?

The canonical SMILES for 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is CC(C)COc1cc(=O)n2c(c1C(=O)NCCCN1CCCCC1)CCCCC2.

What is the InChIKey of 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?

The InChIKey is XDINQBYRIIHBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-18(2)17-29-20-16-21(27)26-15-8-3-5-10-19(26)22(20)23(28)24-11-9-14-25-12-6-4-7-13-25/h16,18H,3-15,17H2,1-2H3,(H,24,28).

What are the key properties of 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?

2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 403.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 91904559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).