1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one

C23H28N2O — CID 90998399

IUPAC1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one
SMILESCc1ccnc(C)c1C(=O)CC(c1ccccc1)C12CCC(CC1)N2C
InChIInChI=1S/C23H28N2O/c1-16-11-14-24-17(2)22(16)21(26)15-20(18-7-5-4-6-8-18)23-12-9-19(10-13-23)25(23)3/h4-8,11,14,19-20H,9-10,12-13,15H2,1-3H3
InChIKeySKUBZVFMOPEIFR-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.68
Rot. Bonds5

About 1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one

1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one (PubChem CID 90998399) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one
PubChem CID90998399
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one
SMILESCc1ccnc(C)c1C(=O)CC(c1ccccc1)C12CCC(CC1)N2C
InChIInChI=1S/C23H28N2O/c1-16-11-14-24-17(2)22(16)21(26)15-20(18-7-5-4-6-8-18)23-12-9-19(10-13-23)25(23)3/h4-8,11,14,19-20H,9-10,12-13,15H2,1-3H3
InChIKeySKUBZVFMOPEIFR-UHFFFAOYSA-N
XLogP4.68
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one (CID 90998399) is 1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one is Cc1ccnc(C)c1C(=O)CC(c1ccccc1)C12CCC(CC1)N2C.
What is the InChIKey of 1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one?
The InChIKey is SKUBZVFMOPEIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-16-11-14-24-17(2)22(16)21(26)15-20(18-7-5-4-6-8-18)23-12-9-19(10-13-23)25(23)3/h4-8,11,14,19-20H,9-10,12-13,15H2,1-3H3.
What are the key properties of 1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one?
1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one has a molecular weight of 348.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-3-pyridinyl)-3-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 90998399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).