2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

C22H28N4O2 — CID 155494715

About 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 155494715) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
• PubChem CID: 155494715
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
• SMILES: CCc1ccccc1C(=O)NC[C@H]1[C@H]2CN(Cc3ncc[nH]3)C[C@]23CC[C@H]1O3
• InChI: InChI=1S/C22H28N4O2/c1-2-15-5-3-4-6-16(15)21(27)25-11-17-18-12-26(13-20-23-9-10-24-20)14-22(18)8-7-19(17)28-22/h3-6,9-10,17-19H,2,7-8,11-14H2,1H3,(H,23,24)(H,25,27)/t17-,18+,19+,22+/m0/s1
• InChIKey: WDNJDTRRFFOTIN-JZJXAQOMSA-N
• XLogP: 2.38
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

The IUPAC name of 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 155494715) is 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

What is the SMILES notation for 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

The canonical SMILES for 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is CCc1ccccc1C(=O)NC[C@H]1[C@H]2CN(Cc3ncc[nH]3)C[C@]23CC[C@H]1O3.

What is the InChIKey of 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

The InChIKey is WDNJDTRRFFOTIN-JZJXAQOMSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-15-5-3-4-6-16(15)21(27)25-11-17-18-12-26(13-20-23-9-10-24-20)14-22(18)8-7-19(17)28-22/h3-6,9-10,17-19H,2,7-8,11-14H2,1H3,(H,23,24)(H,25,27)/t17-,18+,19+,22+/m0/s1.

What are the key properties of 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide has a molecular weight of 380.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 155494715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).