1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone

C27H32N2O4 — CID 54668855

About 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone

1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone (PubChem CID 54668855) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
• PubChem CID: 54668855
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccc(OC)cc4)cc3)[C@H]2C1
• InChI: InChI=1S/C27H32N2O4/c1-32-19-26(31)28-15-3-4-16-29-24(17-28)27(25(29)18-30)22-11-7-20(8-12-22)5-6-21-9-13-23(33-2)14-10-21/h7-14,24-25,27,30H,3-4,15-19H2,1-2H3/t24-,25-,27-/m1/s1
• InChIKey: NRYPUBPULDNJPR-RGSZASNESA-N
• XLogP: 2.49
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone (CID 54668855) is 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone.

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

The canonical SMILES for 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone is COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccc(OC)cc4)cc3)[C@H]2C1.

What is the InChIKey of 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone?

The InChIKey is NRYPUBPULDNJPR-RGSZASNESA-N. The full InChI is InChI=1S/C27H32N2O4/c1-32-19-26(31)28-15-3-4-16-29-24(17-28)27(25(29)18-30)22-11-7-20(8-12-22)5-6-21-9-13-23(33-2)14-10-21/h7-14,24-25,27,30H,3-4,15-19H2,1-2H3/t24-,25-,27-/m1/s1.

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

1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone has a molecular weight of 448.56 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone is sourced from PubChem (CID 54668855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).