8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide

C24H45N7O2 — CID 123684212

About 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide

8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 123684212) has the molecular formula C24H45N7O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

• Compound Name: 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide
• PubChem CID: 123684212
• Molecular Formula: C24H45N7O2
• Molecular Weight: 463.67 g/mol
• Exact Mass: 463.36
• IUPAC Name: 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide
• SMILES: CCCCCCN1CC(CC#N)CN2C(N)C(C(=O)NC3CNCCC3OCCN(C)C)C12
• InChI: InChI=1S/C24H45N7O2/c1-4-5-6-7-12-30-16-18(8-10-25)17-31-22(26)21(24(30)31)23(32)28-19-15-27-11-9-20(19)33-14-13-29(2)3/h18-22,24,27H,4-9,11-17,26H2,1-3H3,(H,28,32)
• InChIKey: IGSVCKRBAVAGFE-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.67
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide?

The IUPAC name of 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide (CID 123684212) is 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide.

What is the SMILES notation for 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide?

The canonical SMILES for 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide is CCCCCCN1CC(CC#N)CN2C(N)C(C(=O)NC3CNCCC3OCCN(C)C)C12.

What is the InChIKey of 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide?

The InChIKey is IGSVCKRBAVAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N7O2/c1-4-5-6-7-12-30-16-18(8-10-25)17-31-22(26)21(24(30)31)23(32)28-19-15-27-11-9-20(19)33-14-13-29(2)3/h18-22,24,27H,4-9,11-17,26H2,1-3H3,(H,28,32).

What are the key properties of 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide?

8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 463.67 g/mol, XLogP of 0.38, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 123684212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).