2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone

C27H35N3O2 — CID 54666678

About 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone

2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone (PubChem CID 54666678) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
• PubChem CID: 54666678
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
• SMILES: CN(C)CC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1
• InChI: InChI=1S/C27H35N3O2/c1-28(2)19-26(32)29-16-6-7-17-30-24(18-29)27(25(30)20-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-15,24-25,27,31H,6-7,16-20H2,1-2H3/b11-10+/t24-,25-,27-/m0/s1
• InChIKey: ZAHXKZOKOUSJMC-AGVMNQFGSA-N
• XLogP: 3.17
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?

The IUPAC name of 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone (CID 54666678) is 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone.

What is the SMILES notation for 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?

The canonical SMILES for 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone is CN(C)CC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1.

What is the InChIKey of 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?

The InChIKey is ZAHXKZOKOUSJMC-AGVMNQFGSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-28(2)19-26(32)29-16-6-7-17-30-24(18-29)27(25(30)20-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-15,24-25,27,31H,6-7,16-20H2,1-2H3/b11-10+/t24-,25-,27-/m0/s1.

What are the key properties of 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone?

2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone has a molecular weight of 433.60 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone is sourced from PubChem (CID 54666678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).