3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one

C17H26N4O2 — CID 172655396

IUPAC3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one
SMILESCc1ccn(C(C)CN(C)C)c(=O)c1C(=O)N1CC2CC(C1)N2
InChIInChI=1S/C17H26N4O2/c1-11-5-6-21(12(2)8-19(3)4)17(23)15(11)16(22)20-9-13-7-14(10-20)18-13/h5-6,12-14,18H,7-10H2,1-4H3
InChIKeyFJKXQKKOUKXCDQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.47
Rot. Bonds4

About 3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one

3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one (PubChem CID 172655396) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one
PubChem CID172655396
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one
SMILESCc1ccn(C(C)CN(C)C)c(=O)c1C(=O)N1CC2CC(C1)N2
InChIInChI=1S/C17H26N4O2/c1-11-5-6-21(12(2)8-19(3)4)17(23)15(11)16(22)20-9-13-7-14(10-20)18-13/h5-6,12-14,18H,7-10H2,1-4H3
InChIKeyFJKXQKKOUKXCDQ-UHFFFAOYSA-N
XLogP0.47
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one?
The IUPAC name of 3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one (CID 172655396) is 3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one.
What is the SMILES notation for 3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one?
The canonical SMILES for 3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one is Cc1ccn(C(C)CN(C)C)c(=O)c1C(=O)N1CC2CC(C1)N2.
What is the InChIKey of 3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one?
The InChIKey is FJKXQKKOUKXCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-11-5-6-21(12(2)8-19(3)4)17(23)15(11)16(22)20-9-13-7-14(10-20)18-13/h5-6,12-14,18H,7-10H2,1-4H3.
What are the key properties of 3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one?
3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one has a molecular weight of 318.42 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-1-[1-(dimethylamino)propan-2-yl]-4-methylpyridin-2-one is sourced from PubChem (CID 172655396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).