methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C42H40BClN8O6 — CID 158133955

IUPACmethyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cnn(C)c1)c1ccncc12.COC(=O)c1ccc2c(c1)nc(Cl)c1ccncc12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C18H14N4O2.C14H9ClN2O2.C10H17BN2O2/c1-22-10-12(8-20-22)17-14-5-6-19-9-15(14)13-4-3-11(18(23)24-2)7-16(13)21-17;1-19-14(18)8-2-3-9-11-7-16-5-4-10(11)13(15)17-12(9)6-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-10H,1-2H3;2-7H,1H3;6-7H,1-5H3
InChIKeyFTCRDMREWHGVNF-UHFFFAOYSA-N
MW799.10 g/mol
LogP6.91
Rot. Bonds4

About methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158133955) has the molecular formula C42H40BClN8O6 and a molecular weight of 799.10 g/mol. Its IUPAC name is methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Namemethyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID158133955
Molecular FormulaC42H40BClN8O6
Molecular Weight799.10 g/mol
Exact Mass798.29
IUPAC Namemethyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cnn(C)c1)c1ccncc12.COC(=O)c1ccc2c(c1)nc(Cl)c1ccncc12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C18H14N4O2.C14H9ClN2O2.C10H17BN2O2/c1-22-10-12(8-20-22)17-14-5-6-19-9-15(14)13-4-3-11(18(23)24-2)7-16(13)21-17;1-19-14(18)8-2-3-9-11-7-16-5-4-10(11)13(15)17-12(9)6-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-10H,1-2H3;2-7H,1H3;6-7H,1-5H3
InChIKeyFTCRDMREWHGVNF-UHFFFAOYSA-N
XLogP6.91
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.10
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole 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 methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158133955) is methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is COC(=O)c1ccc2c(c1)nc(-c1cnn(C)c1)c1ccncc12.COC(=O)c1ccc2c(c1)nc(Cl)c1ccncc12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is FTCRDMREWHGVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2.C14H9ClN2O2.C10H17BN2O2/c1-22-10-12(8-20-22)17-14-5-6-19-9-15(14)13-4-3-11(18(23)24-2)7-16(13)21-17;1-19-14(18)8-2-3-9-11-7-16-5-4-10(11)13(15)17-12(9)6-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-10H,1-2H3;2-7H,1H3;6-7H,1-5H3.
What are the key properties of methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 799.10 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158133955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).