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

C30H36N2O3 — CID 54668289

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

1-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone (PubChem CID 54668289) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone
• PubChem CID: 54668289
• Molecular Formula: C30H36N2O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.27
• IUPAC Name: 1-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone
• SMILES: O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1
• InChI: InChI=1S/C30H36N2O3/c33-22-27-29(25-12-10-23(11-13-25)14-17-30(35)15-4-5-16-30)26-21-31(18-6-7-19-32(26)27)28(34)20-24-8-2-1-3-9-24/h1-3,8-13,26-27,29,33,35H,4-7,15-16,18-22H2/t26-,27+,29-/m0/s1
• InChIKey: QJQQZQMJQOUKGB-GKRYNVPLSA-N
• XLogP: 3.34
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone (CID 54668289) is 1-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone.

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

The canonical SMILES for 1-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1.

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

The InChIKey is QJQQZQMJQOUKGB-GKRYNVPLSA-N. The full InChI is InChI=1S/C30H36N2O3/c33-22-27-29(25-12-10-23(11-13-25)14-17-30(35)15-4-5-16-30)26-21-31(18-6-7-19-32(26)27)28(34)20-24-8-2-1-3-9-24/h1-3,8-13,26-27,29,33,35H,4-7,15-16,18-22H2/t26-,27+,29-/m0/s1.

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

1-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone has a molecular weight of 472.63 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone is sourced from PubChem (CID 54668289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).