1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

About 1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54668418) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Name	1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID	54668418
Molecular Formula	C29H34N2O4
Molecular Weight	474.60 g/mol
Exact Mass	474.25
IUPAC Name	1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILES	CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4ccc5c(c4)OCO5)C[C@@H]23)cc1
InChI	InChI=1S/C29H34N2O4/c1-20(2)6-5-7-21-8-10-22(11-9-21)28-24-17-30(14-3-4-15-31(24)25(28)18-32)29(33)23-12-13-26-27(16-23)35-19-34-26/h8-13,16,20,24-25,28,32H,3-4,6,14-15,17-19H2,1-2H3/t24-,25-,28+/m0/s1
InChIKey	RMWNJISVRVBINS-PNIUZAESSA-N
XLogP	3.88
TPSA	62.24 Å²
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	474.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54668418) is 1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

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

The canonical SMILES for 1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is CC(C)CC#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-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The InChIKey is RMWNJISVRVBINS-PNIUZAESSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-20(2)6-5-7-21-8-10-22(11-9-21)28-24-17-30(14-3-4-15-31(24)25(28)18-32)29(33)23-12-13-26-27(16-23)35-19-34-26/h8-13,16,20,24-25,28,32H,3-4,6,14-15,17-19H2,1-2H3/t24-,25-,28+/m0/s1.

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

1,3-benzodioxol-5-yl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 474.60 g/mol, XLogP of 3.88, 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-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54668418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).