4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one

C14H19N3O2 — CID 50950600

IUPAC4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)cc(=O)[nH]1
InChIInChI=1S/C14H19N3O2/c1-9-6-10(7-13(18)15-9)14(19)17-5-4-11-2-3-12(8-17)16-11/h6-7,11-12,16H,2-5,8H2,1H3,(H,15,18)/t11-,12+/m1/s1
InChIKeyGDEXEOLAFLBQRT-NEPJUHHUSA-N
MW261.32 g/mol
LogP0.65
Rot. Bonds1

About 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one

4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one (PubChem CID 50950600) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one
PubChem CID50950600
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)cc(=O)[nH]1
InChIInChI=1S/C14H19N3O2/c1-9-6-10(7-13(18)15-9)14(19)17-5-4-11-2-3-12(8-17)16-11/h6-7,11-12,16H,2-5,8H2,1H3,(H,15,18)/t11-,12+/m1/s1
InChIKeyGDEXEOLAFLBQRT-NEPJUHHUSA-N
XLogP0.65
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one (CID 50950600) is 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one is Cc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)cc(=O)[nH]1.
What is the InChIKey of 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one?
The InChIKey is GDEXEOLAFLBQRT-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9-6-10(7-13(18)15-9)14(19)17-5-4-11-2-3-12(8-17)16-11/h6-7,11-12,16H,2-5,8H2,1H3,(H,15,18)/t11-,12+/m1/s1.
What are the key properties of 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one?
4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 261.32 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 50950600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).