tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate

C29H32N8O4 — CID 178122737

IUPACtert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILES[2H]C([2H])([2H])Nc1ncc(-c2nc3ccc(C4=CN(C(=O)OC(C)(C)C)CCO4)cn3n2)c2cc(NC(=O)[C@H]3C[C@H]3C)ncc12
InChIInChI=1S/C29H32N8O4/c1-16-10-18(16)27(38)33-23-11-19-20(12-31-23)25(30-5)32-13-21(19)26-34-24-7-6-17(14-37(24)35-26)22-15-36(8-9-40-22)28(39)41-29(2,3)4/h6-7,11-16,18H,8-10H2,1-5H3,(H,30,32)(H,31,33,38)/t16-,18+/m1/s1/i5D3
InChIKeyZECUHAZYLABRSW-MLJOTNQXSA-N
MW559.65 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate

tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 178122737) has the molecular formula C29H32N8O4 and a molecular weight of 559.65 g/mol. Its IUPAC name is tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID178122737
Molecular FormulaC29H32N8O4
Molecular Weight559.65 g/mol
Exact Mass559.27
IUPAC Nametert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILES[2H]C([2H])([2H])Nc1ncc(-c2nc3ccc(C4=CN(C(=O)OC(C)(C)C)CCO4)cn3n2)c2cc(NC(=O)[C@H]3C[C@H]3C)ncc12
InChIInChI=1S/C29H32N8O4/c1-16-10-18(16)27(38)33-23-11-19-20(12-31-23)25(30-5)32-13-21(19)26-34-24-7-6-17(14-37(24)35-26)22-15-36(8-9-40-22)28(39)41-29(2,3)4/h6-7,11-16,18H,8-10H2,1-5H3,(H,30,32)(H,31,33,38)/t16-,18+/m1/s1/i5D3
InChIKeyZECUHAZYLABRSW-MLJOTNQXSA-N
XLogP4.54
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate 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 tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 178122737) is tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate is [2H]C([2H])([2H])Nc1ncc(-c2nc3ccc(C4=CN(C(=O)OC(C)(C)C)CCO4)cn3n2)c2cc(NC(=O)[C@H]3C[C@H]3C)ncc12.
What is the InChIKey of tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is ZECUHAZYLABRSW-MLJOTNQXSA-N. The full InChI is InChI=1S/C29H32N8O4/c1-16-10-18(16)27(38)33-23-11-19-20(12-31-23)25(30-5)32-13-21(19)26-34-24-7-6-17(14-37(24)35-26)22-15-36(8-9-40-22)28(39)41-29(2,3)4/h6-7,11-16,18H,8-10H2,1-5H3,(H,30,32)(H,31,33,38)/t16-,18+/m1/s1/i5D3.
What are the key properties of tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[6-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-1-(trideuteriomethylamino)-2,7-naphthyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 178122737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).