4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one

C22H33N3O — CID 176646545

IUPAC4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one
SMILESCn1cc(C2=CN(C(C)(C)C)C(C(C)(C)C)C=C2)c2c(c1=O)CCNC2
InChIInChI=1S/C22H33N3O/c1-21(2,3)19-9-8-15(13-25(19)22(4,5)6)18-14-24(7)20(26)16-10-11-23-12-17(16)18/h8-9,13-14,19,23H,10-12H2,1-7H3
InChIKeyVXAFLUFSSMHSPB-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.46
Rot. Bonds1

About 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one

4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one (PubChem CID 176646545) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one.

Molecular Properties

Compound Name4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one
PubChem CID176646545
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one
SMILESCn1cc(C2=CN(C(C)(C)C)C(C(C)(C)C)C=C2)c2c(c1=O)CCNC2
InChIInChI=1S/C22H33N3O/c1-21(2,3)19-9-8-15(13-25(19)22(4,5)6)18-14-24(7)20(26)16-10-11-23-12-17(16)18/h8-9,13-14,19,23H,10-12H2,1-7H3
InChIKeyVXAFLUFSSMHSPB-UHFFFAOYSA-N
XLogP3.46
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one with MolForge

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Related Compounds

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tert-butyl 6,8-dimethyl-5-oxo-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one?
The IUPAC name of 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one (CID 176646545) is 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one.
What is the SMILES notation for 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one?
The canonical SMILES for 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one is Cn1cc(C2=CN(C(C)(C)C)C(C(C)(C)C)C=C2)c2c(c1=O)CCNC2.
What is the InChIKey of 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one?
The InChIKey is VXAFLUFSSMHSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-21(2,3)19-9-8-15(13-25(19)22(4,5)6)18-14-24(7)20(26)16-10-11-23-12-17(16)18/h8-9,13-14,19,23H,10-12H2,1-7H3.
What are the key properties of 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one?
4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one has a molecular weight of 355.53 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-ditert-butyl-2H-pyridin-5-yl)-2-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1-one is sourced from PubChem (CID 176646545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).