benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C118H115BrN16O14 — CID 158318165

IUPACbenzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCO/C=N/c1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1.NC(=O)c1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1.Nc1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1.O=C(OCc1ccccc1)N1CC=C(c2ccc(-c3ccccc3)cn2)CC1.O=C(OCc1ccccc1)N1CC=C(c2ccc(Br)cn2)CC1.[C-]#[N+]c1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C24H22N2O2.C20H21N3O3.C19H19N3O3.C19H17N3O2.C18H17BrN2O2.C18H19N3O2/c27-24(28-18-19-7-3-1-4-8-19)26-15-13-21(14-16-26)23-12-11-22(17-25-23)20-9-5-2-6-10-20;1-25-15-22-18-7-8-19(21-13-18)17-9-11-23(12-10-17)20(24)26-14-16-5-3-2-4-6-16;20-18(23)16-6-7-17(21-12-16)15-8-10-22(11-9-15)19(24)25-13-14-4-2-1-3-5-14;1-20-17-7-8-18(21-13-17)16-9-11-22(12-10-16)19(23)24-14-15-5-3-2-4-6-15;2*19-16-6-7-17(20-12-16)15-8-10-21(11-9-15)18(22)23-13-14-4-2-1-3-5-14/h1-13,17H,14-16,18H2;2-9,13,15H,10-12,14H2,1H3;1-8,12H,9-11,13H2,(H2,20,23);2-9,13H,10-12,14H2;1-8,12H,9-11,13H2;1-8,12H,9-11,13,19H2/b;22-15+;;;;
InChIKeyGONDPCWSBXKJSL-FDEOCOKTSA-N
MW2061.22 g/mol
LogP23.01
Rot. Bonds22

About benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 158318165) has the molecular formula C118H115BrN16O14 and a molecular weight of 2061.22 g/mol. Its IUPAC name is benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID158318165
Molecular FormulaC118H115BrN16O14
Molecular Weight2061.22 g/mol
Exact Mass2058.80
IUPAC Namebenzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCO/C=N/c1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1.NC(=O)c1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1.Nc1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1.O=C(OCc1ccccc1)N1CC=C(c2ccc(-c3ccccc3)cn2)CC1.O=C(OCc1ccccc1)N1CC=C(c2ccc(Br)cn2)CC1.[C-]#[N+]c1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C24H22N2O2.C20H21N3O3.C19H19N3O3.C19H17N3O2.C18H17BrN2O2.C18H19N3O2/c27-24(28-18-19-7-3-1-4-8-19)26-15-13-21(14-16-26)23-12-11-22(17-25-23)20-9-5-2-6-10-20;1-25-15-22-18-7-8-19(21-13-18)17-9-11-23(12-10-17)20(24)26-14-16-5-3-2-4-6-16;20-18(23)16-6-7-17(21-12-16)15-8-10-22(11-9-15)19(24)25-13-14-4-2-1-3-5-14;1-20-17-7-8-18(21-13-17)16-9-11-22(12-10-16)19(23)24-14-15-5-3-2-4-6-15;2*19-16-6-7-17(20-12-16)15-8-10-21(11-9-15)18(22)23-13-14-4-2-1-3-5-14/h1-13,17H,14-16,18H2;2-9,13,15H,10-12,14H2,1H3;1-8,12H,9-11,13H2,(H2,20,23);2-9,13H,10-12,14H2;1-8,12H,9-11,13H2;1-8,12H,9-11,13,19H2/b;22-15+;;;;
InChIKeyGONDPCWSBXKJSL-FDEOCOKTSA-N
XLogP23.01
TPSA349.64 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002061.22
LogP ≤ 523.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 158318165) is benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CO/C=N/c1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1.NC(=O)c1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1.Nc1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1.O=C(OCc1ccccc1)N1CC=C(c2ccc(-c3ccccc3)cn2)CC1.O=C(OCc1ccccc1)N1CC=C(c2ccc(Br)cn2)CC1.[C-]#[N+]c1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)nc1.
What is the InChIKey of benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GONDPCWSBXKJSL-FDEOCOKTSA-N. The full InChI is InChI=1S/C24H22N2O2.C20H21N3O3.C19H19N3O3.C19H17N3O2.C18H17BrN2O2.C18H19N3O2/c27-24(28-18-19-7-3-1-4-8-19)26-15-13-21(14-16-26)23-12-11-22(17-25-23)20-9-5-2-6-10-20;1-25-15-22-18-7-8-19(21-13-18)17-9-11-23(12-10-17)20(24)26-14-16-5-3-2-4-6-16;20-18(23)16-6-7-17(21-12-16)15-8-10-22(11-9-15)19(24)25-13-14-4-2-1-3-5-14;1-20-17-7-8-18(21-13-17)16-9-11-22(12-10-16)19(23)24-14-15-5-3-2-4-6-15;2*19-16-6-7-17(20-12-16)15-8-10-21(11-9-15)18(22)23-13-14-4-2-1-3-5-14/h1-13,17H,14-16,18H2;2-9,13,15H,10-12,14H2,1H3;1-8,12H,9-11,13H2,(H2,20,23);2-9,13H,10-12,14H2;1-8,12H,9-11,13H2;1-8,12H,9-11,13,19H2/b;22-15+;;;;.
What are the key properties of benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 2061.22 g/mol, XLogP of 23.01, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-amino-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-isocyano-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 158318165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).