2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one

C25H26N2O5 — CID 71103423

IUPAC2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
SMILESCC(=O)N1CCCC(CN2C(=O)C3(c4ccc5c(c4)OCO5)OCCc4cccc2c43)C1
InChIInChI=1S/C25H26N2O5/c1-16(28)26-10-3-4-17(13-26)14-27-20-6-2-5-18-9-11-32-25(23(18)20,24(27)29)19-7-8-21-22(12-19)31-15-30-21/h2,5-8,12,17H,3-4,9-11,13-15H2,1H3
InChIKeyAXCDLNDJFDWFQI-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.84
Rot. Bonds3

About 2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one

2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one (PubChem CID 71103423) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
PubChem CID71103423
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
SMILESCC(=O)N1CCCC(CN2C(=O)C3(c4ccc5c(c4)OCO5)OCCc4cccc2c43)C1
InChIInChI=1S/C25H26N2O5/c1-16(28)26-10-3-4-17(13-26)14-27-20-6-2-5-18-9-11-32-25(23(18)20,24(27)29)19-7-8-21-22(12-19)31-15-30-21/h2,5-8,12,17H,3-4,9-11,13-15H2,1H3
InChIKeyAXCDLNDJFDWFQI-UHFFFAOYSA-N
XLogP2.84
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
The IUPAC name of 2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one (CID 71103423) is 2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one.
What is the SMILES notation for 2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
The canonical SMILES for 2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one is CC(=O)N1CCCC(CN2C(=O)C3(c4ccc5c(c4)OCO5)OCCc4cccc2c43)C1.
What is the InChIKey of 2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
The InChIKey is AXCDLNDJFDWFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-16(28)26-10-3-4-17(13-26)14-27-20-6-2-5-18-9-11-32-25(23(18)20,24(27)29)19-7-8-21-22(12-19)31-15-30-21/h2,5-8,12,17H,3-4,9-11,13-15H2,1H3.
What are the key properties of 2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one has a molecular weight of 434.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one is sourced from PubChem (CID 71103423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).