1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one

C16H30N2O — CID 59996896

IUPAC1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one
SMILESCC(C)(C)N1CC(=O)C2CCCN(C(C)(C)C)C2C1
InChIInChI=1S/C16H30N2O/c1-15(2,3)17-10-13-12(14(19)11-17)8-7-9-18(13)16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyMLDLYLYRAHLOSF-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.55
Rot. Bonds

About 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one

1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one (PubChem CID 59996896) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one.

Molecular Properties

Compound Name1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one
PubChem CID59996896
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one
SMILESCC(C)(C)N1CC(=O)C2CCCN(C(C)(C)C)C2C1
InChIInChI=1S/C16H30N2O/c1-15(2,3)17-10-13-12(14(19)11-17)8-7-9-18(13)16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyMLDLYLYRAHLOSF-UHFFFAOYSA-N
XLogP2.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one?
The IUPAC name of 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one (CID 59996896) is 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one.
What is the SMILES notation for 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one?
The canonical SMILES for 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one is CC(C)(C)N1CC(=O)C2CCCN(C(C)(C)C)C2C1.
What is the InChIKey of 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one?
The InChIKey is MLDLYLYRAHLOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-15(2,3)17-10-13-12(14(19)11-17)8-7-9-18(13)16(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one?
1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one has a molecular weight of 266.43 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-ditert-butyl-3,4,4a,6,8,8a-hexahydro-2H-1,7-naphthyridin-5-one is sourced from PubChem (CID 59996896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).