6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane

C34H53Br2N5O4 — CID 159747672

IUPAC6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane
SMILESC.C.C.C.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.O=C1Nc2ncc(Br)cc2CC12CCCCC2
InChIInChI=1S/C17H22BrN3O3.C13H15BrN2O.4CH4/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;14-10-6-9-7-13(4-2-1-3-5-13)12(17)16-11(9)15-8-10;;;;/h8,10H,4-7,9H2,1-3H3,(H,19,20,22);6,8H,1-5,7H2,(H,15,16,17);4*1H4
InChIKeyNDGBWULIJBMZLV-UHFFFAOYSA-N
MW755.64 g/mol
LogP9.19
Rot. Bonds

About 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane

6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane (PubChem CID 159747672) has the molecular formula C34H53Br2N5O4 and a molecular weight of 755.64 g/mol. Its IUPAC name is 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane.

Molecular Properties

Compound Name6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane
PubChem CID159747672
Molecular FormulaC34H53Br2N5O4
Molecular Weight755.64 g/mol
Exact Mass753.25
IUPAC Name6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane
SMILESC.C.C.C.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.O=C1Nc2ncc(Br)cc2CC12CCCCC2
InChIInChI=1S/C17H22BrN3O3.C13H15BrN2O.4CH4/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;14-10-6-9-7-13(4-2-1-3-5-13)12(17)16-11(9)15-8-10;;;;/h8,10H,4-7,9H2,1-3H3,(H,19,20,22);6,8H,1-5,7H2,(H,15,16,17);4*1H4
InChIKeyNDGBWULIJBMZLV-UHFFFAOYSA-N
XLogP9.19
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.64
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane?
The IUPAC name of 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane (CID 159747672) is 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane.
What is the SMILES notation for 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane?
The canonical SMILES for 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane is C.C.C.C.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(Br)cnc1NC2=O.O=C1Nc2ncc(Br)cc2CC12CCCCC2.
What is the InChIKey of 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane?
The InChIKey is NDGBWULIJBMZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3.C13H15BrN2O.4CH4/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;14-10-6-9-7-13(4-2-1-3-5-13)12(17)16-11(9)15-8-10;;;;/h8,10H,4-7,9H2,1-3H3,(H,19,20,22);6,8H,1-5,7H2,(H,15,16,17);4*1H4.
What are the key properties of 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane?
6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane has a molecular weight of 755.64 g/mol, XLogP of 9.19, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane is sourced from PubChem (CID 159747672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).