1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone

C30H33N3O2 — CID 54669059

About 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone

1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone (PubChem CID 54669059) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone
• PubChem CID: 54669059
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone
• SMILES: O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO
• InChI: InChI=1S/C30H33N3O2/c34-22-28-30(26-14-12-24(13-15-26)11-10-23-7-2-1-3-8-23)27-21-32(17-4-5-18-33(27)28)29(35)19-25-9-6-16-31-20-25/h1-3,6-16,20,27-28,30,34H,4-5,17-19,21-22H2/b11-10+/t27-,28+,30+/m1/s1
• InChIKey: PMMZXIZMKPITAD-VWEFUHOQSA-N
• XLogP: 4.25
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	4.25
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 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone?

The IUPAC name of 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone (CID 54669059) is 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone.

What is the SMILES notation for 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone?

The canonical SMILES for 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO.

What is the InChIKey of 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone?

The InChIKey is PMMZXIZMKPITAD-VWEFUHOQSA-N. The full InChI is InChI=1S/C30H33N3O2/c34-22-28-30(26-14-12-24(13-15-26)11-10-23-7-2-1-3-8-23)27-21-32(17-4-5-18-33(27)28)29(35)19-25-9-6-16-31-20-25/h1-3,6-16,20,27-28,30,34H,4-5,17-19,21-22H2/b11-10+/t27-,28+,30+/m1/s1.

What are the key properties of 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone?

1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone has a molecular weight of 467.61 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 54669059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).