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

C16H30N2O — CID 59067688

IUPAC1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one
SMILESCC(C)(C)N1CCC2C(=O)CCN(C(C)(C)C)C2C1
InChIInChI=1S/C16H30N2O/c1-15(2,3)17-9-7-12-13(11-17)18(16(4,5)6)10-8-14(12)19/h12-13H,7-11H2,1-6H3
InChIKeyYPRZZYNCJSGWMB-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.55
Rot. Bonds

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

1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one (PubChem CID 59067688) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one.

Molecular Properties

Compound Name1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one
PubChem CID59067688
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one
SMILESCC(C)(C)N1CCC2C(=O)CCN(C(C)(C)C)C2C1
InChIInChI=1S/C16H30N2O/c1-15(2,3)17-9-7-12-13(11-17)18(16(4,5)6)10-8-14(12)19/h12-13H,7-11H2,1-6H3
InChIKeyYPRZZYNCJSGWMB-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

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Frequently Asked Questions

What is the IUPAC name of 1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one?
The IUPAC name of 1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one (CID 59067688) is 1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one.
What is the SMILES notation for 1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one?
The canonical SMILES for 1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one is CC(C)(C)N1CCC2C(=O)CCN(C(C)(C)C)C2C1.
What is the InChIKey of 1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one?
The InChIKey is YPRZZYNCJSGWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-15(2,3)17-9-7-12-13(11-17)18(16(4,5)6)10-8-14(12)19/h12-13H,7-11H2,1-6H3.
What are the key properties of 1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one?
1,7-ditert-butyl-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-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-3,4a,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4-one is sourced from PubChem (CID 59067688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).