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

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

1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54666466) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Name	1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID	54666466
Molecular Formula	C27H30N2O5
Molecular Weight	462.55 g/mol
Exact Mass	462.22
IUPAC Name	1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILES	C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc5c(c4)OCO5)C[C@@H]23)cc1
InChI	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22-,23+,26+/m0/s1
InChIKey	UELXIDKHDZHDNE-CHWIKRQMSA-N
XLogP	2.21
TPSA	82.47 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54666466) is 1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

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

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

The InChIKey is UELXIDKHDZHDNE-CHWIKRQMSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22-,23+,26+/m0/s1.

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

1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 462.55 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54666466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).