1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

C28H32N2O4 — CID 54668398

About 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54668398) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
• PubChem CID: 54668398
• Molecular Formula: C28H32N2O4
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.24
• IUPAC Name: 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
• SMILES: CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc5c(c4)OCO5)C[C@H]23)cc1
• InChI: InChI=1S/C28H32N2O4/c1-2-3-4-7-20-8-10-21(11-9-20)27-23-17-29(14-5-6-15-30(23)24(27)18-31)28(32)22-12-13-25-26(16-22)34-19-33-25/h8-13,16,23-24,27,31H,2-3,5-6,14-15,17-19H2,1H3/t23-,24-,27-/m1/s1
• InChIKey: CDCAMWRNNFCEOH-FKCDAAJZSA-N
• XLogP: 3.63
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	3.63
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 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54668398) is 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc5c(c4)OCO5)C[C@H]23)cc1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The InChIKey is CDCAMWRNNFCEOH-FKCDAAJZSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-2-3-4-7-20-8-10-21(11-9-20)27-23-17-29(14-5-6-15-30(23)24(27)18-31)28(32)22-12-13-25-26(16-22)34-19-33-25/h8-13,16,23-24,27,31H,2-3,5-6,14-15,17-19H2,1H3/t23-,24-,27-/m1/s1.

What are the key properties of 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 460.57 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54668398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).