1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol

C27H34N4O2 — CID 54666393

About 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol

1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol (PubChem CID 54666393) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol
• PubChem CID: 54666393
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol
• SMILES: OC[C@@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12
• InChI: InChI=1S/C27H34N4O2/c32-19-25-26(23-7-5-21(6-8-23)9-12-27(33)10-1-2-11-27)24-18-30(13-3-4-14-31(24)25)17-22-15-28-20-29-16-22/h5-8,15-16,20,24-26,32-33H,1-4,10-11,13-14,17-19H2/t24-,25-,26-/m1/s1
• InChIKey: XBLMBZLFERXHHT-TWJOJJKGSA-N
• XLogP: 2.56
• TPSA: 72.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol?

The IUPAC name of 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol (CID 54666393) is 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol.

What is the SMILES notation for 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol?

The canonical SMILES for 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol is OC[C@@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12.

What is the InChIKey of 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol?

The InChIKey is XBLMBZLFERXHHT-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H34N4O2/c32-19-25-26(23-7-5-21(6-8-23)9-12-27(33)10-1-2-11-27)24-18-30(13-3-4-14-31(24)25)17-22-15-28-20-29-16-22/h5-8,15-16,20,24-26,32-33H,1-4,10-11,13-14,17-19H2/t24-,25-,26-/m1/s1.

What are the key properties of 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol?

1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol has a molecular weight of 446.60 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 54666393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).