[(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone

C25H29N3O3 — CID 54667601

About [(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone

[(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone (PubChem CID 54667601) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone.

Molecular Properties

• Compound Name: [(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone
• PubChem CID: 54667601
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: [(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone
• SMILES: C[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1
• InChI: InChI=1S/C25H29N3O3/c1-18(30)4-5-19-6-8-20(9-7-19)24-22-16-27(25(31)21-10-12-26-13-11-21)14-2-3-15-28(22)23(24)17-29/h6-13,18,22-24,29-30H,2-3,14-17H2,1H3/t18-,22-,23+,24+/m1/s1
• InChIKey: XLQHVCDYKWBXSI-LKDDOFHYSA-N
• XLogP: 1.88
• TPSA: 76.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• 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	2
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 [(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone?

The IUPAC name of [(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone (CID 54667601) is [(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone.

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

The canonical SMILES for [(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone is C[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1.

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

The InChIKey is XLQHVCDYKWBXSI-LKDDOFHYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18(30)4-5-19-6-8-20(9-7-19)24-22-16-27(25(31)21-10-12-26-13-11-21)14-2-3-15-28(22)23(24)17-29/h6-13,18,22-24,29-30H,2-3,14-17H2,1H3/t18-,22-,23+,24+/m1/s1.

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

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

Where does this data come from?

All data for [(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 54667601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).