4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate

C93H93Cl2N15O18 — CID 159757829

IUPAC4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate
SMILESCCOC(=O)CN(Cc1ccccc1)c1ncc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)CCCc1ccccc1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)CN2Cc1ccccc1.O=C1CN(Cc2ccccc2)c2ncc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2N1.O=C1CN(Cc2ccccc2)c2ncc(CO)cc2N1
InChIInChI=1S/C26H25ClN4O.C18H19N3O6.C16H15N3O3.C15H15N3O2.C11H14O2.C7H5ClN2O4/c27-23-8-6-21(7-9-23)22-10-12-30(13-11-22)16-20-14-24-26(28-15-20)31(18-25(32)29-24)17-19-4-2-1-3-5-19;1-3-27-16(22)12-20(11-13-7-5-4-6-8-13)17-15(21(24)25)9-14(10-19-17)18(23)26-2;1-22-16(21)12-7-13-15(17-8-12)19(10-14(20)18-13)9-11-5-3-2-4-6-11;19-10-12-6-13-15(16-7-12)18(9-14(20)17-13)8-11-4-2-1-3-5-11;1-13-11(12)9-5-8-10-6-3-2-4-7-10;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h1-10,14-15H,11-13,16-18H2,(H,29,32);4-10H,3,11-12H2,1-2H3;2-8H,9-10H2,1H3,(H,18,20);1-7,19H,8-10H2,(H,17,20);2-4,6-7H,5,8-9H2,1H3;2-3H,1H3
InChIKeyNEMLKJSKNNYNHO-UHFFFAOYSA-N
MW1779.76 g/mol
LogP14.30
Rot. Bonds25

About 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate

4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate (PubChem CID 159757829) has the molecular formula C93H93Cl2N15O18 and a molecular weight of 1779.76 g/mol. Its IUPAC name is 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate.

Molecular Properties

Compound Name4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate
PubChem CID159757829
Molecular FormulaC93H93Cl2N15O18
Molecular Weight1779.76 g/mol
Exact Mass1777.62
IUPAC Name4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate
SMILESCCOC(=O)CN(Cc1ccccc1)c1ncc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)CCCc1ccccc1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)CN2Cc1ccccc1.O=C1CN(Cc2ccccc2)c2ncc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2N1.O=C1CN(Cc2ccccc2)c2ncc(CO)cc2N1
InChIInChI=1S/C26H25ClN4O.C18H19N3O6.C16H15N3O3.C15H15N3O2.C11H14O2.C7H5ClN2O4/c27-23-8-6-21(7-9-23)22-10-12-30(13-11-22)16-20-14-24-26(28-15-20)31(18-25(32)29-24)17-19-4-2-1-3-5-19;1-3-27-16(22)12-20(11-13-7-5-4-6-8-13)17-15(21(24)25)9-14(10-19-17)18(23)26-2;1-22-16(21)12-7-13-15(17-8-12)19(10-14(20)18-13)9-11-5-3-2-4-6-11;19-10-12-6-13-15(16-7-12)18(9-14(20)17-13)8-11-4-2-1-3-5-11;1-13-11(12)9-5-8-10-6-3-2-4-7-10;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h1-10,14-15H,11-13,16-18H2,(H,29,32);4-10H,3,11-12H2,1-2H3;2-8H,9-10H2,1H3,(H,18,20);1-7,19H,8-10H2,(H,17,20);2-4,6-7H,5,8-9H2,1H3;2-3H,1H3
InChIKeyNEMLKJSKNNYNHO-UHFFFAOYSA-N
XLogP14.30
TPSA405.96 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001779.76
LogP ≤ 514.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate 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 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate?
The IUPAC name of 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate (CID 159757829) is 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate.
What is the SMILES notation for 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate?
The canonical SMILES for 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate is CCOC(=O)CN(Cc1ccccc1)c1ncc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)CCCc1ccccc1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)CN2Cc1ccccc1.O=C1CN(Cc2ccccc2)c2ncc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2N1.O=C1CN(Cc2ccccc2)c2ncc(CO)cc2N1.
What is the InChIKey of 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate?
The InChIKey is NEMLKJSKNNYNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O.C18H19N3O6.C16H15N3O3.C15H15N3O2.C11H14O2.C7H5ClN2O4/c27-23-8-6-21(7-9-23)22-10-12-30(13-11-22)16-20-14-24-26(28-15-20)31(18-25(32)29-24)17-19-4-2-1-3-5-19;1-3-27-16(22)12-20(11-13-7-5-4-6-8-13)17-15(21(24)25)9-14(10-19-17)18(23)26-2;1-22-16(21)12-7-13-15(17-8-12)19(10-14(20)18-13)9-11-5-3-2-4-6-11;19-10-12-6-13-15(16-7-12)18(9-14(20)17-13)8-11-4-2-1-3-5-11;1-13-11(12)9-5-8-10-6-3-2-4-7-10;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h1-10,14-15H,11-13,16-18H2,(H,29,32);4-10H,3,11-12H2,1-2H3;2-8H,9-10H2,1H3,(H,18,20);1-7,19H,8-10H2,(H,17,20);2-4,6-7H,5,8-9H2,1H3;2-3H,1H3.
What are the key properties of 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate?
4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate has a molecular weight of 1779.76 g/mol, XLogP of 14.30, 25 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-dihydropyrido[2,3-b]pyrazin-2-one;4-benzyl-7-(hydroxymethyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl 6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylate;methyl 4-benzyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 4-phenylbutanoate is sourced from PubChem (CID 159757829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).