formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide

C25H32N4O6 — CID 171689585

About formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide

formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 171689585) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
• PubChem CID: 171689585
• Molecular Formula: C25H32N4O6
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.23
• IUPAC Name: formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)NC[C@H]1[C@H]2CN(CCn3ccnc3)C[C@]23CC[C@H]1O3.O=CO.O=CO
• InChI: InChI=1S/C23H28N4O2.2CH2O2/c28-22(7-6-18-4-2-1-3-5-18)25-14-19-20-15-27(13-12-26-11-10-24-17-26)16-23(20)9-8-21(19)29-23;2*2-1-3/h1-7,10-11,17,19-21H,8-9,12-16H2,(H,25,28);2*1H,(H,2,3)/b7-6+;;/t19-,20+,21+,23+;;/m0../s1
• InChIKey: XKLKTOSLNFWYKI-XFCLCVJGSA-N
• XLogP: 1.59
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?

The IUPAC name of formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide (CID 171689585) is formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide.

What is the SMILES notation for formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?

The canonical SMILES for formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC[C@H]1[C@H]2CN(CCn3ccnc3)C[C@]23CC[C@H]1O3.O=CO.O=CO.

What is the InChIKey of formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?

The InChIKey is XKLKTOSLNFWYKI-XFCLCVJGSA-N. The full InChI is InChI=1S/C23H28N4O2.2CH2O2/c28-22(7-6-18-4-2-1-3-5-18)25-14-19-20-15-27(13-12-26-11-10-24-17-26)16-23(20)9-8-21(19)29-23;2*2-1-3/h1-7,10-11,17,19-21H,8-9,12-16H2,(H,25,28);2*1H,(H,2,3)/b7-6+;;/t19-,20+,21+,23+;;/m0../s1.

What are the key properties of formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?

formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 484.55 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171689585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).