(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

C19H27ClN2O3 — CID 67853950

IUPAC(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
SMILESCN1CC[C@]23c4c5ccc(OCCN)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5.Cl
InChIInChI=1S/C19H26N2O3.ClH/c1-21-8-6-19-12-3-4-14(22)18(19)24-17-15(23-9-7-20)5-2-11(16(17)19)10-13(12)21;/h2,5,12-14,18,22H,3-4,6-10,20H2,1H3;1H/t12-,13+,14-,18-,19-;/m0./s1
InChIKeyUVKVXMZMSFXQFI-YZZSNFJZSA-N
MW366.89 g/mol
LogP1.48
Rot. Bonds3

About (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

(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 (PubChem CID 67853950) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67853950
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name(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
SMILESCN1CC[C@]23c4c5ccc(OCCN)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5.Cl
InChIInChI=1S/C19H26N2O3.ClH/c1-21-8-6-19-12-3-4-14(22)18(19)24-17-15(23-9-7-20)5-2-11(16(17)19)10-13(12)21;/h2,5,12-14,18,22H,3-4,6-10,20H2,1H3;1H/t12-,13+,14-,18-,19-;/m0./s1
InChIKeyUVKVXMZMSFXQFI-YZZSNFJZSA-N
XLogP1.48
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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
(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
(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
(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
(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
(4R,4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;bis(2,3-dihydroxybutanedioic acid)
CID 90475749
(4R,4aR,7S,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;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122691109
(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;2,3-dihydroxybutanedioic acid
CID 20833261
CID 71316147
CID 71316147
(4R,4aR,7S,12bS)-9-isocyano-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 58936964

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC[C@]23c4c5ccc(OCCN)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5.Cl.
What is the InChIKey of (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?
The InChIKey is UVKVXMZMSFXQFI-YZZSNFJZSA-N. The full InChI is InChI=1S/C19H26N2O3.ClH/c1-21-8-6-19-12-3-4-14(22)18(19)24-17-15(23-9-7-20)5-2-11(16(17)19)10-13(12)21;/h2,5,12-14,18,22H,3-4,6-10,20H2,1H3;1H/t12-,13+,14-,18-,19-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 366.89 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67853950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).