3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol

C22H24NO3+ — CID 154793120

IUPAC3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
SMILESC#CCC[N+]1(C)CCC23C4=CC=C(OC)C2Oc2c(O)ccc(c23)CC41
InChIInChI=1S/C22H23NO3/c1-4-5-11-23(2)12-10-22-15-7-9-18(25-3)21(22)26-20-17(24)8-6-14(19(20)22)13-16(15)23/h1,6-9,16,21H,5,10-13H2,2-3H3/p+1
InChIKeyWPTLLISMMGPESA-UHFFFAOYSA-O
MW350.44 g/mol
LogP2.66
Rot. Bonds3

About 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol

3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol (PubChem CID 154793120) has the molecular formula C22H24NO3+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol.

Molecular Properties

Compound Name3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
PubChem CID154793120
Molecular FormulaC22H24NO3+
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
SMILESC#CCC[N+]1(C)CCC23C4=CC=C(OC)C2Oc2c(O)ccc(c23)CC41
InChIInChI=1S/C22H23NO3/c1-4-5-11-23(2)12-10-22-15-7-9-18(25-3)21(22)26-20-17(24)8-6-14(19(20)22)13-16(15)23/h1,6-9,16,21H,5,10-13H2,2-3H3/p+1
InChIKeyWPTLLISMMGPESA-UHFFFAOYSA-O
XLogP2.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol with MolForge

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Related Compounds

(3S,4R,7aR,12bS)-3-(cyclobutylmethyl)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol bromide
CID 56958293
(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
CID 130206816
[(4R,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 58296563
3-(2-chloroethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 3985043
[(4R,7aR,12bS)-9-hydroxy-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-phenylmethanone;(4R,7aR,12bS)-7-methoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 160822915
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol
CID 123276784
(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 126538588
(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 153285875
(1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol
CID 67686513
(4R,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517
5,9-dimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,4,8,10,12(19)-pentaene
CID 123548718

Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?
The IUPAC name of 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol (CID 154793120) is 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol.
What is the SMILES notation for 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?
The canonical SMILES for 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol is C#CCC[N+]1(C)CCC23C4=CC=C(OC)C2Oc2c(O)ccc(c23)CC41.
What is the InChIKey of 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?
The InChIKey is WPTLLISMMGPESA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO3/c1-4-5-11-23(2)12-10-22-15-7-9-18(25-3)21(22)26-20-17(24)8-6-14(19(20)22)13-16(15)23/h1,6-9,16,21H,5,10-13H2,2-3H3/p+1.
What are the key properties of 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?
3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol has a molecular weight of 350.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol is sourced from PubChem (CID 154793120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).