2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione

C25H22N2O4 — CID 126491328

IUPAC2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione
SMILESCN1CC[C@]23c4c5ccc(O)c4OC2[C@H](N2C(=O)c4ccccc4C2=O)C=CC3C1C5
InChIInChI=1S/C25H22N2O4/c1-26-11-10-25-16-7-8-17(27-23(29)14-4-2-3-5-15(14)24(27)30)22(25)31-21-19(28)9-6-13(20(21)25)12-18(16)26/h2-9,16-18,22,28H,10-12H2,1H3/t16?,17-,18?,22?,25+/m1/s1
InChIKeyPHTJQBCZRBVFIK-VWBXKBIWSA-N
MW414.46 g/mol
LogP2.50
Rot. Bonds1

About 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione

2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione (PubChem CID 126491328) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione
PubChem CID126491328
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione
SMILESCN1CC[C@]23c4c5ccc(O)c4OC2[C@H](N2C(=O)c4ccccc4C2=O)C=CC3C1C5
InChIInChI=1S/C25H22N2O4/c1-26-11-10-25-16-7-8-17(27-23(29)14-4-2-3-5-15(14)24(27)30)22(25)31-21-19(28)9-6-13(20(21)25)12-18(16)26/h2-9,16-18,22,28H,10-12H2,1H3/t16?,17-,18?,22?,25+/m1/s1
InChIKeyPHTJQBCZRBVFIK-VWBXKBIWSA-N
XLogP2.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 126491581
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;prop-2-enoic acid
CID 157387761
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-hydroxypropanoic acid
CID 25032502
(4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 90411173
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-fluorobenzoate
CID 154175761
(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid
CID 131884488
1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
CID 150327934

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione (CID 126491328) is 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione is CN1CC[C@]23c4c5ccc(O)c4OC2[C@H](N2C(=O)c4ccccc4C2=O)C=CC3C1C5.
What is the InChIKey of 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione?
The InChIKey is PHTJQBCZRBVFIK-VWBXKBIWSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-26-11-10-25-16-7-8-17(27-23(29)14-4-2-3-5-15(14)24(27)30)22(25)31-21-19(28)9-6-13(20(21)25)12-18(16)26/h2-9,16-18,22,28H,10-12H2,1H3/t16?,17-,18?,22?,25+/m1/s1.
What are the key properties of 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione?
2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione has a molecular weight of 414.46 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 126491328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).