methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate

C110H154Br6FN17O15 — CID 158855157

IUPACmethyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC(O)C(NC2CCCCC2)C1.COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCC3)CC2C1.COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCCC3)CC2C1.COC(=O)c1cc(Br)cnc1N1CCC(N(C)C2CCCCC2)C(O)C1.COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(F)C1.COC(=O)c1cc(Br)cnc1N1CCC(O)C(CC2CCCCC2)C1
InChIInChI=1S/C19H28BrN3O3.C19H26BrN3O2.C19H27BrN2O3.C18H25BrFN3O2.C18H24BrN3O2.C17H24BrN3O3/c1-22(14-6-4-3-5-7-14)16-8-9-23(12-17(16)24)18-15(19(25)26-2)10-13(20)11-21-18;1-25-19(24)17-7-15(20)8-21-18(17)23-11-13-9-22(10-14(13)12-23)16-5-3-2-4-6-16;1-25-19(24)16-10-15(20)11-21-18(16)22-8-7-17(23)14(12-22)9-13-5-3-2-4-6-13;1-25-18(24)14-9-12(19)10-21-17(14)23-8-7-16(15(20)11-23)22-13-5-3-2-4-6-13;1-24-18(23)16-6-14(19)7-20-17(16)22-10-12-8-21(9-13(12)11-22)15-4-2-3-5-15;1-24-17(23)13-7-11(18)8-19-16(13)21-9-14(15(22)10-21)20-12-5-3-2-4-6-12/h10-11,14,16-17,24H,3-9,12H2,1-2H3;7-8,13-14,16H,2-6,9-12H2,1H3;10-11,13-14,17,23H,2-9,12H2,1H3;9-10,13,15-16,22H,2-8,11H2,1H3;6-7,12-13,15H,2-5,8-11H2,1H3;7-8,12,14-15,20,22H,2-6,9-10H2,1H3
InChIKeyIZYMFIFIHWXZRD-UHFFFAOYSA-N
MW2452.97 g/mol
LogP18.47
Rot. Bonds22

About methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate

methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate (PubChem CID 158855157) has the molecular formula C110H154Br6FN17O15 and a molecular weight of 2452.97 g/mol. Its IUPAC name is methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate
PubChem CID158855157
Molecular FormulaC110H154Br6FN17O15
Molecular Weight2452.97 g/mol
Exact Mass2445.69
IUPAC Namemethyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC(O)C(NC2CCCCC2)C1.COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCC3)CC2C1.COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCCC3)CC2C1.COC(=O)c1cc(Br)cnc1N1CCC(N(C)C2CCCCC2)C(O)C1.COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(F)C1.COC(=O)c1cc(Br)cnc1N1CCC(O)C(CC2CCCCC2)C1
InChIInChI=1S/C19H28BrN3O3.C19H26BrN3O2.C19H27BrN2O3.C18H25BrFN3O2.C18H24BrN3O2.C17H24BrN3O3/c1-22(14-6-4-3-5-7-14)16-8-9-23(12-17(16)24)18-15(19(25)26-2)10-13(20)11-21-18;1-25-19(24)17-7-15(20)8-21-18(17)23-11-13-9-22(10-14(13)12-23)16-5-3-2-4-6-16;1-25-19(24)16-10-15(20)11-21-18(16)22-8-7-17(23)14(12-22)9-13-5-3-2-4-6-13;1-25-18(24)14-9-12(19)10-21-17(14)23-8-7-16(15(20)11-23)22-13-5-3-2-4-6-13;1-24-18(23)16-6-14(19)7-20-17(16)22-10-12-8-21(9-13(12)11-22)15-4-2-3-5-15;1-24-17(23)13-7-11(18)8-19-16(13)21-9-14(15(22)10-21)20-12-5-3-2-4-6-12/h10-11,14,16-17,24H,3-9,12H2,1-2H3;7-8,13-14,16H,2-6,9-12H2,1H3;10-11,13-14,17,23H,2-9,12H2,1H3;9-10,13,15-16,22H,2-8,11H2,1H3;6-7,12-13,15H,2-5,8-11H2,1H3;7-8,12,14-15,20,22H,2-6,9-10H2,1H3
InChIKeyIZYMFIFIHWXZRD-UHFFFAOYSA-N
XLogP18.47
TPSA349.05 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms149
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002452.97
LogP ≤ 518.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate (CID 158855157) is methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CC(O)C(NC2CCCCC2)C1.COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCC3)CC2C1.COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCCC3)CC2C1.COC(=O)c1cc(Br)cnc1N1CCC(N(C)C2CCCCC2)C(O)C1.COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(F)C1.COC(=O)c1cc(Br)cnc1N1CCC(O)C(CC2CCCCC2)C1.
What is the InChIKey of methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?
The InChIKey is IZYMFIFIHWXZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O3.C19H26BrN3O2.C19H27BrN2O3.C18H25BrFN3O2.C18H24BrN3O2.C17H24BrN3O3/c1-22(14-6-4-3-5-7-14)16-8-9-23(12-17(16)24)18-15(19(25)26-2)10-13(20)11-21-18;1-25-19(24)17-7-15(20)8-21-18(17)23-11-13-9-22(10-14(13)12-23)16-5-3-2-4-6-16;1-25-19(24)16-10-15(20)11-21-18(16)22-8-7-17(23)14(12-22)9-13-5-3-2-4-6-13;1-25-18(24)14-9-12(19)10-21-17(14)23-8-7-16(15(20)11-23)22-13-5-3-2-4-6-13;1-24-18(23)16-6-14(19)7-20-17(16)22-10-12-8-21(9-13(12)11-22)15-4-2-3-5-15;1-24-17(23)13-7-11(18)8-19-16(13)21-9-14(15(22)10-21)20-12-5-3-2-4-6-12/h10-11,14,16-17,24H,3-9,12H2,1-2H3;7-8,13-14,16H,2-6,9-12H2,1H3;10-11,13-14,17,23H,2-9,12H2,1H3;9-10,13,15-16,22H,2-8,11H2,1H3;6-7,12-13,15H,2-5,8-11H2,1H3;7-8,12,14-15,20,22H,2-6,9-10H2,1H3.
What are the key properties of methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?
methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate has a molecular weight of 2452.97 g/mol, XLogP of 18.47, 22 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate is sourced from PubChem (CID 158855157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).