(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

C23H28BrNO3 — CID 56958293

IUPAC(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
SMILESCOC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@+]3(C)CC2CCC2)[C@H]1O5.[Br-]
InChIInChI=1S/C23H27NO3.BrH/c1-24(13-14-4-3-5-14)11-10-23-16-7-9-19(26-2)22(23)27-21-18(25)8-6-15(20(21)23)12-17(16)24;/h6-9,14,17,22H,3-5,10-13H2,1-2H3;1H/t17-,22+,23+,24+;/m1./s1
InChIKeyFTTLWCYSYBUCBV-KQXAEMHWSA-N
MW446.39 g/mol
LogP0.44
Rot. Bonds3

About (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

(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 (PubChem CID 56958293) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56958293
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Name(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
SMILESCOC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@+]3(C)CC2CCC2)[C@H]1O5.[Br-]
InChIInChI=1S/C23H27NO3.BrH/c1-24(13-14-4-3-5-14)11-10-23-16-7-9-19(26-2)22(23)27-21-18(25)8-6-15(20(21)23)12-17(16)24;/h6-9,14,17,22H,3-5,10-13H2,1-2H3;1H/t17-,22+,23+,24+;/m1./s1
InChIKeyFTTLWCYSYBUCBV-KQXAEMHWSA-N
XLogP0.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 25123782
(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,4aS,7aS,12bR)-3-(cyclopentylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol iodide
CID 68812613
(3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 68958135
3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 53395210
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol bromide
CID 162317725
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,6,6,9-tetrahydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 157236258
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,5,6,9-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169427260
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,6,6,9-tetrahydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 59509301
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6,7-dione
CID 169443698

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@+]3(C)CC2CCC2)[C@H]1O5.[Br-].
What is the InChIKey of (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?
The InChIKey is FTTLWCYSYBUCBV-KQXAEMHWSA-N. The full InChI is InChI=1S/C23H27NO3.BrH/c1-24(13-14-4-3-5-14)11-10-23-16-7-9-19(26-2)22(23)27-21-18(25)8-6-15(20(21)23)12-17(16)24;/h6-9,14,17,22H,3-5,10-13H2,1-2H3;1H/t17-,22+,23+,24+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 446.39 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56958293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).