7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C19H25NO2 — CID 59167314

IUPAC7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCCC1CCC2(C)C3Cc4ccc(O)c5c4C2(CCN3)C1O5
InChIInChI=1S/C19H25NO2/c1-3-11-6-7-18(2)14-10-12-4-5-13(21)16-15(12)19(18,8-9-20-14)17(11)22-16/h4-5,11,14,17,20-21H,3,6-10H2,1-2H3
InChIKeyUANZCDDTTLYOFQ-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.14
Rot. Bonds1

About 7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 59167314) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

Compound Name7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
PubChem CID59167314
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCCC1CCC2(C)C3Cc4ccc(O)c5c4C2(CCN3)C1O5
InChIInChI=1S/C19H25NO2/c1-3-11-6-7-18(2)14-10-12-4-5-13(21)16-15(12)19(18,8-9-20-14)17(11)22-16/h4-5,11,14,17,20-21H,3,6-10H2,1-2H3
InChIKeyUANZCDDTTLYOFQ-UHFFFAOYSA-N
XLogP3.14
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium
CID 59167313
2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane
CID 155718176
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57380980
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
(4R,12bS)-6-(cyclopropylmethyl)-7-methylidene-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 67702475
10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
CID 57121238
(1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol
CID 73351378
(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782603
(1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 67701940
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 10156753
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 91211241

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The IUPAC name of 7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 59167314) is 7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.
What is the SMILES notation for 7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The canonical SMILES for 7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is CCC1CCC2(C)C3Cc4ccc(O)c5c4C2(CCN3)C1O5.
What is the InChIKey of 7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The InChIKey is UANZCDDTTLYOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-3-11-6-7-18(2)14-10-12-4-5-13(21)16-15(12)19(18,8-9-20-14)17(11)22-16/h4-5,11,14,17,20-21H,3,6-10H2,1-2H3.
What are the key properties of 7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 299.41 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 59167314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).