7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C16H26N4O — CID 50978366

About 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50978366) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

• Compound Name: 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
• PubChem CID: 50978366
• Molecular Formula: C16H26N4O
• Molecular Weight: 290.41 g/mol
• Exact Mass: 290.21
• IUPAC Name: 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
• SMILES: CC1(C)CNC(=O)c2nc(CCCN3CCCC3)[nH]c2C1
• InChI: InChI=1S/C16H26N4O/c1-16(2)10-12-14(15(21)17-11-16)19-13(18-12)6-5-9-20-7-3-4-8-20/h3-11H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: LQJIMMCNOGFQFQ-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.41
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?

The IUPAC name of 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50978366) is 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

What is the SMILES notation for 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?

The canonical SMILES for 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CC1(C)CNC(=O)c2nc(CCCN3CCCC3)[nH]c2C1.

What is the InChIKey of 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?

The InChIKey is LQJIMMCNOGFQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-16(2)10-12-14(15(21)17-11-16)19-13(18-12)6-5-9-20-7-3-4-8-20/h3-11H2,1-2H3,(H,17,21)(H,18,19).

What are the key properties of 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?

7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 290.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50978366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).