2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one

C24H31NO3 — CID 147928341

IUPAC2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one
SMILESCOC1C=C2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)C2=CC1OC
InChIInChI=1S/C24H31NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20,22-23H,8-13,16H2,1-2H3
InChIKeyIJJIVASCNDGSBF-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.77
Rot. Bonds6

About 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one

2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one (PubChem CID 147928341) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one
PubChem CID147928341
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one
SMILESCOC1C=C2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)C2=CC1OC
InChIInChI=1S/C24H31NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20,22-23H,8-13,16H2,1-2H3
InChIKeyIJJIVASCNDGSBF-UHFFFAOYSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one (CID 147928341) is 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one is COC1C=C2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)C2=CC1OC.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one?
The InChIKey is IJJIVASCNDGSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20,22-23H,8-13,16H2,1-2H3.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one?
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one has a molecular weight of 381.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one is sourced from PubChem (CID 147928341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).