[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C23H29N3O4 — CID 3635345

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 3635345) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
• PubChem CID: 3635345
• Molecular Formula: C23H29N3O4
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.22
• IUPAC Name: [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
• SMILES: CC1CC(C)CN(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)C1
• InChI: InChI=1S/C23H29N3O4/c1-15-10-16(2)13-25(12-15)21(27)14-30-23(29)17-7-8-18-19(11-17)24-20-6-4-3-5-9-26(20)22(18)28/h7-8,11,15-16H,3-6,9-10,12-14H2,1-2H3
• InChIKey: YQSJRVXPFVWJKG-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 3635345) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is CC1CC(C)CN(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)C1.

What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

The InChIKey is YQSJRVXPFVWJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15-10-16(2)13-25(12-15)21(27)14-30-23(29)17-7-8-18-19(11-17)24-20-6-4-3-5-9-26(20)22(18)28/h7-8,11,15-16H,3-6,9-10,12-14H2,1-2H3.

What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 3635345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).