1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone

C29H35N3O3 — CID 54668480

About 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone

1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone (PubChem CID 54668480) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
• PubChem CID: 54668480
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
• SMILES: O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1
• InChI: InChI=1S/C29H35N3O3/c33-22-27-29(25-12-10-24(11-13-25)9-8-23-6-2-1-3-7-23)26-20-31(14-4-5-15-32(26)27)28(34)21-30-16-18-35-19-17-30/h1-3,6-7,10-13,26-27,29,33H,4-5,14-22H2/t26-,27-,29+/m1/s1
• InChIKey: FXWFFVKYCOZZJL-QQJNOOCOSA-N
• XLogP: 2.17
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	2.17
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-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?

The IUPAC name of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone (CID 54668480) is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone.

What is the SMILES notation for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?

The canonical SMILES for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1.

What is the InChIKey of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?

The InChIKey is FXWFFVKYCOZZJL-QQJNOOCOSA-N. The full InChI is InChI=1S/C29H35N3O3/c33-22-27-29(25-12-10-24(11-13-25)9-8-23-6-2-1-3-7-23)26-20-31(14-4-5-15-32(26)27)28(34)21-30-16-18-35-19-17-30/h1-3,6-7,10-13,26-27,29,33H,4-5,14-22H2/t26-,27-,29+/m1/s1.

What are the key properties of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?

1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone has a molecular weight of 473.62 g/mol, XLogP of 2.17, 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-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 54668480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).