5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

C23H28N2O3 — CID 23448959

IUPAC5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccn3)CC1)C2
InChIInChI=1S/C23H28N2O3/c1-27-21-13-17-12-18(23(26)20(17)14-22(21)28-2)11-16-6-9-25(10-7-16)15-19-5-3-4-8-24-19/h3-5,8,13-14,16,18H,6-7,9-12,15H2,1-2H3
InChIKeyHASPOWFDQOETTJ-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.76
Rot. Bonds6

About 5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one (PubChem CID 23448959) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
PubChem CID23448959
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccn3)CC1)C2
InChIInChI=1S/C23H28N2O3/c1-27-21-13-17-12-18(23(26)20(17)14-22(21)28-2)11-16-6-9-25(10-7-16)15-19-5-3-4-8-24-19/h3-5,8,13-14,16,18H,6-7,9-12,15H2,1-2H3
InChIKeyHASPOWFDQOETTJ-UHFFFAOYSA-N
XLogP3.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one (CID 23448959) is 5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccn3)CC1)C2.
What is the InChIKey of 5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The InChIKey is HASPOWFDQOETTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-21-13-17-12-18(23(26)20(17)14-22(21)28-2)11-16-6-9-25(10-7-16)15-19-5-3-4-8-24-19/h3-5,8,13-14,16,18H,6-7,9-12,15H2,1-2H3.
What are the key properties of 5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 23448959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).