N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide

C20H24N2O4 — CID 69314281

IUPACN-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
SMILESCOc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@@H]4C=C[C@@]1(O)NC(C)=O
InChIInChI=1S/C20H24N2O4/c1-11(23)21-20(24)7-6-13-14-10-12-4-5-15(25-3)17-16(12)19(13,18(20)26-17)8-9-22(14)2/h4-7,13-14,18,24H,8-10H2,1-3H3,(H,21,23)/t13-,14+,18+,19-,20-/m0/s1
InChIKeyYXXVXWLZROIROR-YQZTXLELSA-N
MW356.42 g/mol
LogP0.96
Rot. Bonds2

About N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide

N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide (PubChem CID 69314281) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
PubChem CID69314281
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC NameN-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
SMILESCOc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@@H]4C=C[C@@]1(O)NC(C)=O
InChIInChI=1S/C20H24N2O4/c1-11(23)21-20(24)7-6-13-14-10-12-4-5-15(25-3)17-16(12)19(13,18(20)26-17)8-9-22(14)2/h4-7,13-14,18,24H,8-10H2,1-3H3,(H,21,23)/t13-,14+,18+,19-,20-/m0/s1
InChIKeyYXXVXWLZROIROR-YQZTXLELSA-N
XLogP0.96
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide with MolForge

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Related Compounds

(4R,4aR,7S,7aR,12bS)-7-ethyl-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 152687205
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
S-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanethioate
CID 20834257
(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 119057827
(4aR,7S,7aR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 90160032
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
potassium;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydride
CID 173271619
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788
7-bromo-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 5150469
(4R,4aR,12bS)-7-deuteriooxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59666562

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide (CID 69314281) is N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide is COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@@H]4C=C[C@@]1(O)NC(C)=O.
What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
The InChIKey is YXXVXWLZROIROR-YQZTXLELSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-11(23)21-20(24)7-6-13-14-10-12-4-5-15(25-3)17-16(12)19(13,18(20)26-17)8-9-22(14)2/h4-7,13-14,18,24H,8-10H2,1-3H3,(H,21,23)/t13-,14+,18+,19-,20-/m0/s1.
What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide has a molecular weight of 356.42 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide is sourced from PubChem (CID 69314281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).