1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone

C25H29N3O3 — CID 54668367

About 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone

1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone (PubChem CID 54668367) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
• PubChem CID: 54668367
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1
• InChI: InChI=1S/C25H29N3O3/c1-31-18-24(30)27-13-2-3-14-28-22(16-27)25(23(28)17-29)21-10-8-19(9-11-21)6-7-20-5-4-12-26-15-20/h4-5,8-12,15,22-23,25,29H,2-3,13-14,16-18H2,1H3/t22-,23-,25+/m1/s1
• InChIKey: PUWOUSAKVYRTJC-OYRHQHFDSA-N
• XLogP: 1.88
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	1.88
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,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone?

The IUPAC name of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone (CID 54668367) is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone.

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

The canonical SMILES for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone is COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1.

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

The InChIKey is PUWOUSAKVYRTJC-OYRHQHFDSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-31-18-24(30)27-13-2-3-14-28-22(16-27)25(23(28)17-29)21-10-8-19(9-11-21)6-7-20-5-4-12-26-15-20/h4-5,8-12,15,22-23,25,29H,2-3,13-14,16-18H2,1H3/t22-,23-,25+/m1/s1.

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

1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone has a molecular weight of 419.53 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone is sourced from PubChem (CID 54668367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).