5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide

C36H52Br4N6O7 — CID 160647792

IUPAC5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Nc1ncc(Br)cc1CBr
InChIInChI=1S/C17H22BrN3O3.C13H23NO4.C6H6Br2N2.BrH/c1-16(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;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;7-2-4-1-5(8)3-10-6(4)9;/h8,10H,4-7,9H2,1-3H3,(H,19,20,22);10H,5-9H2,1-4H3;1,3H,2H2,(H2,9,10);1H
InChIKeySAMQWGUAHFWSOQ-UHFFFAOYSA-N
MW1000.46 g/mol
LogP8.45
Rot. Bonds3

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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide (PubChem CID 160647792) has the molecular formula C36H52Br4N6O7 and a molecular weight of 1000.46 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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide.

Molecular Properties

Compound Name5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide
PubChem CID160647792
Molecular FormulaC36H52Br4N6O7
Molecular Weight1000.46 g/mol
Exact Mass996.06
IUPAC Name5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Nc1ncc(Br)cc1CBr
InChIInChI=1S/C17H22BrN3O3.C13H23NO4.C6H6Br2N2.BrH/c1-16(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;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;7-2-4-1-5(8)3-10-6(4)9;/h8,10H,4-7,9H2,1-3H3,(H,19,20,22);10H,5-9H2,1-4H3;1,3H,2H2,(H2,9,10);1H
InChIKeySAMQWGUAHFWSOQ-UHFFFAOYSA-N
XLogP8.45
TPSA166.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.46
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide with MolForge

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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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide (CID 160647792) 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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide is Br.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Nc1ncc(Br)cc1CBr.
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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide?
The InChIKey is SAMQWGUAHFWSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3.C13H23NO4.C6H6Br2N2.BrH/c1-16(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;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;7-2-4-1-5(8)3-10-6(4)9;/h8,10H,4-7,9H2,1-3H3,(H,19,20,22);10H,5-9H2,1-4H3;1,3H,2H2,(H2,9,10);1H.
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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide has a molecular weight of 1000.46 g/mol, XLogP of 8.45, 3 rotatable bonds, 2 hydrogen bond donors, and 10 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;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide is sourced from PubChem (CID 160647792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).