(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C21H23NO3 — CID 126538588

IUPAC(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC=CCN1CCC23C4=CC=C(OC)[C@H]2Oc2c(OC)ccc(c23)C[C@@H]41
InChIInChI=1S/C21H23NO3/c1-4-10-22-11-9-21-14-6-8-17(24-3)20(21)25-19-16(23-2)7-5-13(18(19)21)12-15(14)22/h4-8,15,20H,1,9-12H2,2-3H3/t15-,20+,21?/m0/s1
InChIKeyVJUXVMGVWKIDIU-XDJLXXALSA-N
MW337.42 g/mol
LogP2.98
Rot. Bonds4

About (4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 126538588) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID126538588
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC=CCN1CCC23C4=CC=C(OC)[C@H]2Oc2c(OC)ccc(c23)C[C@@H]41
InChIInChI=1S/C21H23NO3/c1-4-10-22-11-9-21-14-6-8-17(24-3)20(21)25-19-16(23-2)7-5-13(18(19)21)12-15(14)22/h4-8,15,20H,1,9-12H2,2-3H3/t15-,20+,21?/m0/s1
InChIKeyVJUXVMGVWKIDIU-XDJLXXALSA-N
XLogP2.98
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 3985043
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
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
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,7aR,12bS)-7,9-dimethoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;hydrochloride
CID 169431763
(4R,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517
(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
[(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate
CID 166880712
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;1-[(1R,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 163867313
(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720461

Frequently Asked Questions

What is the IUPAC name of (4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 126538588) is (4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is C=CCN1CCC23C4=CC=C(OC)[C@H]2Oc2c(OC)ccc(c23)C[C@@H]41.
What is the InChIKey of (4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is VJUXVMGVWKIDIU-XDJLXXALSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-10-22-11-9-21-14-6-8-17(24-3)20(21)25-19-16(23-2)7-5-13(18(19)21)12-15(14)22/h4-8,15,20H,1,9-12H2,2-3H3/t15-,20+,21?/m0/s1.
What are the key properties of (4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 337.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 126538588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).