2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide

C22H31N5O3 — CID 69402534

About 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide

2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide (PubChem CID 69402534) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
• PubChem CID: 69402534
• Molecular Formula: C22H31N5O3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.24
• IUPAC Name: 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
• SMILES: CC(C)(C)NC(=O)CN1CC2CN(CC(=O)NCc3ccc(C#N)cc3)CC(C1)O2
• InChI: InChI=1S/C22H31N5O3/c1-22(2,3)25-21(29)15-27-12-18-10-26(11-19(13-27)30-18)14-20(28)24-9-17-6-4-16(8-23)5-7-17/h4-7,18-19H,9-15H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: GCMGUFFYKUTYBX-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 97.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide?

The IUPAC name of 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide (CID 69402534) is 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide.

What is the SMILES notation for 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide?

The canonical SMILES for 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide is CC(C)(C)NC(=O)CN1CC2CN(CC(=O)NCc3ccc(C#N)cc3)CC(C1)O2.

What is the InChIKey of 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide?

The InChIKey is GCMGUFFYKUTYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-22(2,3)25-21(29)15-27-12-18-10-26(11-19(13-27)30-18)14-20(28)24-9-17-6-4-16(8-23)5-7-17/h4-7,18-19H,9-15H2,1-3H3,(H,24,28)(H,25,29).

What are the key properties of 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide?

2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide is sourced from PubChem (CID 69402534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).