(4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C19H24N4O2 — CID 101288291

IUPAC(4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCCOc1ccc2c3c1O[C@H]1[C@H](N=[N+]=[N-])CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C19H24N4O2/c1-3-24-15-7-4-11-10-14-12-5-6-13(21-22-20)18-19(12,8-9-23(14)2)16(11)17(15)25-18/h4,7,12-14,18H,3,5-6,8-10H2,1-2H3/t12-,13+,14+,18-,19-/m0/s1
InChIKeyJNFDYXRYEHHNDR-WVVQHKAJSA-N
MW340.43 g/mol
LogP3.43
Rot. Bonds3

About (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 101288291) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID101288291
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCCOc1ccc2c3c1O[C@H]1[C@H](N=[N+]=[N-])CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C19H24N4O2/c1-3-24-15-7-4-11-10-14-12-5-6-13(21-22-20)18-19(12,8-9-23(14)2)16(11)17(15)25-18/h4,7,12-14,18H,3,5-6,8-10H2,1-2H3/t12-,13+,14+,18-,19-/m0/s1
InChIKeyJNFDYXRYEHHNDR-WVVQHKAJSA-N
XLogP3.43
TPSA70.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

ethane;9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 161490309
(4R,4aR,7S,7aR,12bS)-9-(2-aminoethoxy)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 67853950
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 25115417
(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hypochlorous acid
CID 160702057
(7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen carbonate
CID 58571244
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 146782733
(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008
2-[[(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]ethanol
CID 126538600
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 101288291) is (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is CCOc1ccc2c3c1O[C@H]1[C@H](N=[N+]=[N-])CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is JNFDYXRYEHHNDR-WVVQHKAJSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-3-24-15-7-4-11-10-14-12-5-6-13(21-22-20)18-19(12,8-9-23(14)2)16(11)17(15)25-18/h4,7,12-14,18H,3,5-6,8-10H2,1-2H3/t12-,13+,14+,18-,19-/m0/s1.
What are the key properties of (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 340.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7R,7aR,12bS)-7-azido-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 101288291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).