[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate

C24H26N2O5 — CID 141128383

IUPAC[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate
SMILESCN1CC[C@]23C4=C5O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1CC4=CCC5(O)OC(=O)Nc1ccccc1
InChIInChI=1S/C24H26N2O5/c1-26-12-11-23-16-7-8-18(27)20(23)30-21-19(23)14(13-17(16)26)9-10-24(21,29)31-22(28)25-15-5-3-2-4-6-15/h2-9,16-18,20,27,29H,10-13H2,1H3,(H,25,28)/t16-,17+,18-,20-,23-,24?/m0/s1
InChIKeyLMRLKCXVQNCYDR-OWRBNYNASA-N
MW422.48 g/mol
LogP2.55
Rot. Bonds2

About [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate

[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate (PubChem CID 141128383) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate
PubChem CID141128383
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate
SMILESCN1CC[C@]23C4=C5O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1CC4=CCC5(O)OC(=O)Nc1ccccc1
InChIInChI=1S/C24H26N2O5/c1-26-12-11-23-16-7-8-18(27)20(23)30-21-19(23)14(13-17(16)26)9-10-24(21,29)31-22(28)25-15-5-3-2-4-6-15/h2-9,16-18,20,27,29H,10-13H2,1H3,(H,25,28)/t16-,17+,18-,20-,23-,24?/m0/s1
InChIKeyLMRLKCXVQNCYDR-OWRBNYNASA-N
XLogP2.55
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate?
The IUPAC name of [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate (CID 141128383) is [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate.
What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate?
The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate is CN1CC[C@]23C4=C5O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1CC4=CCC5(O)OC(=O)Nc1ccccc1.
What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate?
The InChIKey is LMRLKCXVQNCYDR-OWRBNYNASA-N. The full InChI is InChI=1S/C24H26N2O5/c1-26-12-11-23-16-7-8-18(27)20(23)30-21-19(23)14(13-17(16)26)9-10-24(21,29)31-22(28)25-15-5-3-2-4-6-15/h2-9,16-18,20,27,29H,10-13H2,1H3,(H,25,28)/t16-,17+,18-,20-,23-,24?/m0/s1.
What are the key properties of [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate?
[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate has a molecular weight of 422.48 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate is sourced from PubChem (CID 141128383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).