5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide

C97H125Br4N15O17 — CID 157475162

About 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide

5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide (PubChem CID 157475162) has the molecular formula C97H125Br4N15O17 and a molecular weight of 2092.77 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide.

Molecular Properties

• Compound Name: 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide
• PubChem CID: 157475162
• Molecular Formula: C97H125Br4N15O17
• Molecular Weight: 2092.77 g/mol
• Exact Mass: 2087.61
• IUPAC Name: 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide
• SMILES: Br.C.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CC=C(c4ccccc4)CC3)cnc1NC2=O.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)O)cnc1NC2=O.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.CCOC(=O)/C=C/c1cnc2c(c1)CC1(CCN(C(=O)OC(C)(C)C)CC1)C(=O)N2.Nc1ncc(Br)cc1CBr.[H][H]
• InChI: InChI=1S/C31H36N4O4.C22H29N3O5.C20H25N3O5.C17H22BrN3O3.C6H6Br2N2.CH4.BrH.H2/c1-30(2,3)39-29(38)35-17-13-31(14-18-35)20-25-19-22(21-32-27(25)33-28(31)37)9-10-26(36)34-15-11-24(12-16-34)23-7-5-4-6-8-23;1-5-29-17(26)7-6-15-12-16-13-22(19(27)24-18(16)23-14-15)8-10-25(11-9-22)20(28)30-21(2,3)4;1-19(2,3)28-18(27)23-8-6-20(7-9-23)11-14-10-13(4-5-15(24)25)12-21-16(14)22-17(20)26;1-16(2,3)24-15(23)21-6-4-17(5-7-21)9-11-8-12(18)10-19-13(11)20-14(17)22;7-2-4-1-5(8)3-10-6(4)9;;;/h4-11,19,21H,12-18,20H2,1-3H3,(H,32,33,37);6-7,12,14H,5,8-11,13H2,1-4H3,(H,23,24,27);4-5,10,12H,6-9,11H2,1-3H3,(H,24,25)(H,21,22,26);8,10H,4-7,9H2,1-3H3,(H,19,20,22);1,3H,2H2,(H2,9,10);1H4;2*1H/b10-9+;7-6+;5-4+
• InChIKey: UUSXNEWTNZCYGG-UVNYCPQPSA-N
• XLogP: 17.92
• TPSA: 408.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.77
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide?

The IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide (CID 157475162) is 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide.

What is the SMILES notation for 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide?

The canonical SMILES for 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide is Br.C.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CC=C(c4ccccc4)CC3)cnc1NC2=O.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)O)cnc1NC2=O.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.CCOC(=O)/C=C/c1cnc2c(c1)CC1(CCN(C(=O)OC(C)(C)C)CC1)C(=O)N2.Nc1ncc(Br)cc1CBr.[H][H].

What is the InChIKey of 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide?

The InChIKey is UUSXNEWTNZCYGG-UVNYCPQPSA-N. The full InChI is InChI=1S/C31H36N4O4.C22H29N3O5.C20H25N3O5.C17H22BrN3O3.C6H6Br2N2.CH4.BrH.H2/c1-30(2,3)39-29(38)35-17-13-31(14-18-35)20-25-19-22(21-32-27(25)33-28(31)37)9-10-26(36)34-15-11-24(12-16-34)23-7-5-4-6-8-23;1-5-29-17(26)7-6-15-12-16-13-22(19(27)24-18(16)23-14-15)8-10-25(11-9-22)20(28)30-21(2,3)4;1-19(2,3)28-18(27)23-8-6-20(7-9-23)11-14-10-13(4-5-15(24)25)12-21-16(14)22-17(20)26;1-16(2,3)24-15(23)21-6-4-17(5-7-21)9-11-8-12(18)10-19-13(11)20-14(17)22;7-2-4-1-5(8)3-10-6(4)9;;;/h4-11,19,21H,12-18,20H2,1-3H3,(H,32,33,37);6-7,12,14H,5,8-11,13H2,1-4H3,(H,23,24,27);4-5,10,12H,6-9,11H2,1-3H3,(H,24,25)(H,21,22,26);8,10H,4-7,9H2,1-3H3,(H,19,20,22);1,3H,2H2,(H2,9,10);1H4;2*1H/b10-9+;7-6+;5-4+;;;;;.

What are the key properties of 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide?

5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide has a molecular weight of 2092.77 g/mol, XLogP of 17.92, 9 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide is sourced from PubChem (CID 157475162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).