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

C25H32N2O3 — CID 134134606

IUPAC2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ncc(C)cc3C)CC1)C2
InChIInChI=1S/C25H32N2O3/c1-16-9-17(2)22(26-14-16)15-27-7-5-18(6-8-27)10-20-11-19-12-23(29-3)24(30-4)13-21(19)25(20)28/h9,12-14,18,20H,5-8,10-11,15H2,1-4H3
InChIKeyPFSOXGQUNSMPSU-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.37
Rot. Bonds6

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

2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 134134606) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID134134606
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ncc(C)cc3C)CC1)C2
InChIInChI=1S/C25H32N2O3/c1-16-9-17(2)22(26-14-16)15-27-7-5-18(6-8-27)10-20-11-19-12-23(29-3)24(30-4)13-21(19)25(20)28/h9,12-14,18,20H,5-8,10-11,15H2,1-4H3
InChIKeyPFSOXGQUNSMPSU-UHFFFAOYSA-N
XLogP4.37
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 134134606) is 2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ncc(C)cc3C)CC1)C2.
What is the InChIKey of 2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is PFSOXGQUNSMPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-16-9-17(2)22(26-14-16)15-27-7-5-18(6-8-27)10-20-11-19-12-23(29-3)24(30-4)13-21(19)25(20)28/h9,12-14,18,20H,5-8,10-11,15H2,1-4H3.
What are the key properties of 2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 408.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 134134606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).