(4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine

C13H17BrN2O — CID 129272062

IUPAC(4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine
SMILESCCN1C[C@@H]2COCC[C@H]2c2cc(Br)cnc21
InChIInChI=1S/C13H17BrN2O/c1-2-16-7-9-8-17-4-3-11(9)12-5-10(14)6-15-13(12)16/h5-6,9,11H,2-4,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyUZKACKNWHHCOTC-MWLCHTKSSA-N
MW297.20 g/mol
LogP2.80
Rot. Bonds1

About (4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine

(4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine (PubChem CID 129272062) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine.

Molecular Properties

Compound Name(4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine
PubChem CID129272062
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine
SMILESCCN1C[C@@H]2COCC[C@H]2c2cc(Br)cnc21
InChIInChI=1S/C13H17BrN2O/c1-2-16-7-9-8-17-4-3-11(9)12-5-10(14)6-15-13(12)16/h5-6,9,11H,2-4,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyUZKACKNWHHCOTC-MWLCHTKSSA-N
XLogP2.80
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine?
The IUPAC name of (4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine (CID 129272062) is (4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine.
What is the SMILES notation for (4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine?
The canonical SMILES for (4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine is CCN1C[C@@H]2COCC[C@H]2c2cc(Br)cnc21.
What is the InChIKey of (4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine?
The InChIKey is UZKACKNWHHCOTC-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-2-16-7-9-8-17-4-3-11(9)12-5-10(14)6-15-13(12)16/h5-6,9,11H,2-4,7-8H2,1H3/t9-,11-/m1/s1.
What are the key properties of (4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine?
(4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine has a molecular weight of 297.20 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-9-bromo-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridine is sourced from PubChem (CID 129272062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).