(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

C40H45ClN2O6 — CID 169431763

IUPAC(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
SMILESCOC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3)[C@H]1O5.COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIInChI=1S/C22H25NO3.C18H19NO3.ClH/c1-24-17-7-5-14-11-16-15-6-8-18(25-2)21-22(15,19(14)20(17)26-21)9-10-23(16)12-13-3-4-13;1-20-13-5-3-10-9-12-11-4-6-14(21-2)17-18(11,7-8-19-12)15(10)16(13)22-17;/h5-8,13,16,21H,3-4,9-12H2,1-2H3;3-6,12,17,19H,7-9H2,1-2H3;1H/t16-,21+,22+;12-,17+,18+;/m11./s1
InChIKeyXMNMBWJWLBNZFN-YIOONZOQSA-N
MW685.26 g/mol
LogP5.71
Rot. Bonds6

About (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

(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 (PubChem CID 169431763) has the molecular formula C40H45ClN2O6 and a molecular weight of 685.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169431763
Molecular FormulaC40H45ClN2O6
Molecular Weight685.26 g/mol
Exact Mass684.30
IUPAC Name(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
SMILESCOC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3)[C@H]1O5.COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIInChI=1S/C22H25NO3.C18H19NO3.ClH/c1-24-17-7-5-14-11-16-15-6-8-18(25-2)21-22(15,19(14)20(17)26-21)9-10-23(16)12-13-3-4-13;1-20-13-5-3-10-9-12-11-4-6-14(21-2)17-18(11,7-8-19-12)15(10)16(13)22-17;/h5-8,13,16,21H,3-4,9-12H2,1-2H3;3-6,12,17,19H,7-9H2,1-2H3;1H/t16-,21+,22+;12-,17+,18+;/m11./s1
InChIKeyXMNMBWJWLBNZFN-YIOONZOQSA-N
XLogP5.71
TPSA70.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.26
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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
(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)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
(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
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)-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
(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,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517
(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58111482
[(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
17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol
CID 142473832

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3)[C@H]1O5.COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl.
What is the InChIKey of (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?
The InChIKey is XMNMBWJWLBNZFN-YIOONZOQSA-N. The full InChI is InChI=1S/C22H25NO3.C18H19NO3.ClH/c1-24-17-7-5-14-11-16-15-6-8-18(25-2)21-22(15,19(14)20(17)26-21)9-10-23(16)12-13-3-4-13;1-20-13-5-3-10-9-12-11-4-6-14(21-2)17-18(11,7-8-19-12)15(10)16(13)22-17;/h5-8,13,16,21H,3-4,9-12H2,1-2H3;3-6,12,17,19H,7-9H2,1-2H3;1H/t16-,21+,22+;12-,17+,18+;/m11./s1.
What are the key properties of (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?
(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 has a molecular weight of 685.26 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169431763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).