5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C18H25N3O — CID 4965773

IUPAC5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCCC12CN3CC(C)(CN(C1)C3c1ccccn1)C2=O
InChIInChI=1S/C18H25N3O/c1-3-4-8-18-12-20-10-17(2,16(18)22)11-21(13-18)15(20)14-7-5-6-9-19-14/h5-7,9,15H,3-4,8,10-13H2,1-2H3
InChIKeyYNMMNTLNTCZOES-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.48
Rot. Bonds4

About 5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 4965773) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID4965773
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCCC12CN3CC(C)(CN(C1)C3c1ccccn1)C2=O
InChIInChI=1S/C18H25N3O/c1-3-4-8-18-12-20-10-17(2,16(18)22)11-21(13-18)15(20)14-7-5-6-9-19-14/h5-7,9,15H,3-4,8,10-13H2,1-2H3
InChIKeyYNMMNTLNTCZOES-UHFFFAOYSA-N
XLogP2.48
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 4965773) is 5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCCCC12CN3CC(C)(CN(C1)C3c1ccccn1)C2=O.
What is the InChIKey of 5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is YNMMNTLNTCZOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-3-4-8-18-12-20-10-17(2,16(18)22)11-21(13-18)15(20)14-7-5-6-9-19-14/h5-7,9,15H,3-4,8,10-13H2,1-2H3.
What are the key properties of 5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 299.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-7-methyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 4965773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).