(4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one

C25H28Br2N4O4 — CID 157412701

IUPAC(4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
SMILESCC(C)N1C(=O)[C@@H]2COCC[C@H]2c2cc(Br)cnc21.O=C1Nc2ncc(Br)cc2[C@@H]2CCOC[C@@H]12
InChIInChI=1S/C14H17BrN2O2.C11H11BrN2O2/c1-8(2)17-13-11(5-9(15)6-16-13)10-3-4-19-7-12(10)14(17)18;12-6-3-8-7-1-2-16-5-9(7)11(15)14-10(8)13-4-6/h5-6,8,10,12H,3-4,7H2,1-2H3;3-4,7,9H,1-2,5H2,(H,13,14,15)/t10-,12+;7-,9+/m00/s1
InChIKeyBOLWLPYTDHDLPC-INRXDBIESA-N
MW608.33 g/mol
LogP4.64
Rot. Bonds1

About (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one

(4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one (PubChem CID 157412701) has the molecular formula C25H28Br2N4O4 and a molecular weight of 608.33 g/mol. Its IUPAC name is (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one.

Molecular Properties

Compound Name(4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
PubChem CID157412701
Molecular FormulaC25H28Br2N4O4
Molecular Weight608.33 g/mol
Exact Mass606.05
IUPAC Name(4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
SMILESCC(C)N1C(=O)[C@@H]2COCC[C@H]2c2cc(Br)cnc21.O=C1Nc2ncc(Br)cc2[C@@H]2CCOC[C@@H]12
InChIInChI=1S/C14H17BrN2O2.C11H11BrN2O2/c1-8(2)17-13-11(5-9(15)6-16-13)10-3-4-19-7-12(10)14(17)18;12-6-3-8-7-1-2-16-5-9(7)11(15)14-10(8)13-4-6/h5-6,8,10,12H,3-4,7H2,1-2H3;3-4,7,9H,1-2,5H2,(H,13,14,15)/t10-,12+;7-,9+/m00/s1
InChIKeyBOLWLPYTDHDLPC-INRXDBIESA-N
XLogP4.64
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.33
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one with MolForge

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Related Compounds

6-[5-[2-(oxan-4-ylamino)-2-oxoethyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 117667245
(10bR)-9-bromo-6-ethyl-4a-fluoro-1,2,4,10b-tetrahydropyrano[3,4-c][1,8]naphthyridin-5-one
CID 129271662
(4aS,10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
CID 129271889
(4aS,10bR)-9-[3-[(3S)-6-bromo-1-(2,2-difluoroethyl)-2-oxo-3,4-dihydro-1,8-naphthyridin-3-yl]-3-(cyclopropylmethoxy)propyl]bromanuidyl-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one
CID 149564145
6-bromo-N-tert-butyl-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxamide;6-bromo-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;methane
CID 158490877
(10bR)-9-bromo-6-(2,2-difluoroethyl)-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
CID 166651679
Methyl 6-bromo-2-oxo-1,2,3,4-tetrahydro-1,8-naphthyridine-3-carboxylate
CID 11108881
6-Bromo-3-(hydroxymethyl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
CID 67154777
(6'aS,7'S,9'R)-3'-bromo-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
CID 67320002
(4aS,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
CID 129248659
9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
CID 129248703
(4aS,10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
CID 129248706

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
The IUPAC name of (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one (CID 157412701) is (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one.
What is the SMILES notation for (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
The canonical SMILES for (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one is CC(C)N1C(=O)[C@@H]2COCC[C@H]2c2cc(Br)cnc21.O=C1Nc2ncc(Br)cc2[C@@H]2CCOC[C@@H]12.
What is the InChIKey of (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
The InChIKey is BOLWLPYTDHDLPC-INRXDBIESA-N. The full InChI is InChI=1S/C14H17BrN2O2.C11H11BrN2O2/c1-8(2)17-13-11(5-9(15)6-16-13)10-3-4-19-7-12(10)14(17)18;12-6-3-8-7-1-2-16-5-9(7)11(15)14-10(8)13-4-6/h5-6,8,10,12H,3-4,7H2,1-2H3;3-4,7,9H,1-2,5H2,(H,13,14,15)/t10-,12+;7-,9+/m00/s1.
What are the key properties of (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one?
(4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one has a molecular weight of 608.33 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-9-bromo-1,2,4,4a,6,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-5-one;(4aS,10bR)-9-bromo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one is sourced from PubChem (CID 157412701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).