4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one

C25H27N3O4 — CID 69300382

IUPAC4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2CC(=O)Nc4ccccc42)CCC3(O)[C@H]1C5
InChIInChI=1S/C25H27N3O4/c1-27-11-10-24-21-14-6-7-18(29)22(21)32-23(24)17(8-9-25(24,31)19(27)12-14)28-13-20(30)26-15-4-2-3-5-16(15)28/h2-7,17,19,23,29,31H,8-13H2,1H3,(H,26,30)/t17-,19-,23+,24+,25?/m1/s1
InChIKeyGLXGOWYCFDWKEA-IOQVNHPBSA-N
MW433.51 g/mol
LogP2.00
Rot. Bonds1

About 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one

4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one (PubChem CID 69300382) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one
PubChem CID69300382
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2CC(=O)Nc4ccccc42)CCC3(O)[C@H]1C5
InChIInChI=1S/C25H27N3O4/c1-27-11-10-24-21-14-6-7-18(29)22(21)32-23(24)17(8-9-25(24,31)19(27)12-14)28-13-20(30)26-15-4-2-3-5-16(15)28/h2-7,17,19,23,29,31H,8-13H2,1H3,(H,26,30)/t17-,19-,23+,24+,25?/m1/s1
InChIKeyGLXGOWYCFDWKEA-IOQVNHPBSA-N
XLogP2.00
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
(4aS,7aR)-7-amino-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 145145877
(4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 71123667
(4aS,7aR)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 146231490
(4aS,7S,7aR,12bS)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 140898045
(4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 142176396
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-butylpyrrolidin-2-one
CID 69299226
(3E)-1-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(2-phenylethylidene)pyrrolidin-2-one
CID 58603817
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one (CID 69300382) is 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2CC(=O)Nc4ccccc42)CCC3(O)[C@H]1C5.
What is the InChIKey of 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is GLXGOWYCFDWKEA-IOQVNHPBSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-27-11-10-24-21-14-6-7-18(29)22(21)32-23(24)17(8-9-25(24,31)19(27)12-14)28-13-20(30)26-15-4-2-3-5-16(15)28/h2-7,17,19,23,29,31H,8-13H2,1H3,(H,26,30)/t17-,19-,23+,24+,25?/m1/s1.
What are the key properties of 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one?
4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 433.51 g/mol, XLogP of 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 69300382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).