tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate

C51H62Cl2N8O13 — CID 157121652

IUPACtert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=C(C=CC(Cl)N2)C1.CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1=O.COC(=O)c1ccc2c(n1)CCN(C(=O)OC(C)(C)C)C2=O.COC(=O)c1ccc2c(n1)CCNC2=O
InChIInChI=1S/C15H18N2O5.C13H15ClN2O3.C13H19ClN2O2.C10H10N2O3/c1-15(2,3)22-14(20)17-8-7-10-9(12(17)18)5-6-11(16-10)13(19)21-4;1-13(2,3)19-12(18)16-7-6-9-8(11(16)17)4-5-10(14)15-9;1-13(2,3)18-12(17)16-7-6-10-9(8-16)4-5-11(14)15-10;1-15-10(14)8-3-2-6-7(12-8)4-5-11-9(6)13/h5-6H,7-8H2,1-4H3;4-5H,6-7H2,1-3H3;4-5,11,15H,6-8H2,1-3H3;2-3H,4-5H2,1H3,(H,11,13)
InChIKeyAIARQUPHIMOGPI-UHFFFAOYSA-N
MW1066.01 g/mol
LogP7.23
Rot. Bonds2

About tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate

tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate (PubChem CID 157121652) has the molecular formula C51H62Cl2N8O13 and a molecular weight of 1066.01 g/mol. Its IUPAC name is tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate
PubChem CID157121652
Molecular FormulaC51H62Cl2N8O13
Molecular Weight1066.01 g/mol
Exact Mass1064.38
IUPAC Nametert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=C(C=CC(Cl)N2)C1.CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1=O.COC(=O)c1ccc2c(n1)CCN(C(=O)OC(C)(C)C)C2=O.COC(=O)c1ccc2c(n1)CCNC2=O
InChIInChI=1S/C15H18N2O5.C13H15ClN2O3.C13H19ClN2O2.C10H10N2O3/c1-15(2,3)22-14(20)17-8-7-10-9(12(17)18)5-6-11(16-10)13(19)21-4;1-13(2,3)19-12(18)16-7-6-9-8(11(16)17)4-5-10(14)15-9;1-13(2,3)18-12(17)16-7-6-10-9(8-16)4-5-11(14)15-10;1-15-10(14)8-3-2-6-7(12-8)4-5-11-9(6)13/h5-6H,7-8H2,1-4H3;4-5H,6-7H2,1-3H3;4-5,11,15H,6-8H2,1-3H3;2-3H,4-5H2,1H3,(H,11,13)
InChIKeyAIARQUPHIMOGPI-UHFFFAOYSA-N
XLogP7.23
TPSA255.16 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.01
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
CID 145022506
1-[5-(4-Chloro-1,6-naphthyridin-2-yl)-2-pyridinyl]-2-(1-methylpiperidin-4-yl)ethanone;methyl 5-(4-chloro-1,6-naphthyridin-2-yl)pyridine-2-carboxylate;2-(1-methylpiperidin-4-yl)-1-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-2-pyridinyl]ethanone;3-piperidin-1-ylpropan-1-amine;trimethylalumane
CID 157103186
methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride
CID 157198561
5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 157360753
tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate
CID 158116419
Tert-butyl piperazine-1-carboxylate;methyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate;methyl 4,7-dichloroquinoline-2-carboxylate
CID 158370811
5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 158975074
5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 159166998
7-benzyl-2-chloro-5,6-dihydro-1,7-naphthyridin-8-one;7-benzyl-5,6-dihydro-1,7-naphthyridin-8-one;6,7-dihydro-5H-1,7-naphthyridin-8-one;methyl 7-benzyl-8-oxo-5,6-dihydro-1,7-naphthyridine-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-1,7-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxylate
CID 159274327
methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 159621337
7-O-tert-butyl 2-O-ethyl (6S)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
CID 160300896
6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride
CID 161140290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate (CID 157121652) is tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCC2=C(C=CC(Cl)N2)C1.CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1=O.COC(=O)c1ccc2c(n1)CCN(C(=O)OC(C)(C)C)C2=O.COC(=O)c1ccc2c(n1)CCNC2=O.
What is the InChIKey of tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate?
The InChIKey is AIARQUPHIMOGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5.C13H15ClN2O3.C13H19ClN2O2.C10H10N2O3/c1-15(2,3)22-14(20)17-8-7-10-9(12(17)18)5-6-11(16-10)13(19)21-4;1-13(2,3)19-12(18)16-7-6-9-8(11(16)17)4-5-10(14)15-9;1-13(2,3)18-12(17)16-7-6-10-9(8-16)4-5-11(14)15-10;1-15-10(14)8-3-2-6-7(12-8)4-5-11-9(6)13/h5-6H,7-8H2,1-4H3;4-5H,6-7H2,1-3H3;4-5,11,15H,6-8H2,1-3H3;2-3H,4-5H2,1H3,(H,11,13).
What are the key properties of tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate?
tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate has a molecular weight of 1066.01 g/mol, XLogP of 7.23, 2 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 157121652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).