(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C19H21NO — CID 58049290

IUPAC(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCC1=CC=C2C3Cc4ccc(C)c5c4[C@@]2(CCN3C)C1O5
InChIInChI=1S/C19H21NO/c1-11-4-6-13-10-15-14-7-5-12(2)18-19(14,8-9-20(15)3)16(13)17(11)21-18/h4-7,15,18H,8-10H2,1-3H3/t15?,18?,19-/m0/s1
InChIKeyIECZBVFJTYLJJR-PPSBMQLTSA-N
MW279.38 g/mol
LogP3.14
Rot. Bonds

About (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 58049290) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID58049290
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCC1=CC=C2C3Cc4ccc(C)c5c4[C@@]2(CCN3C)C1O5
InChIInChI=1S/C19H21NO/c1-11-4-6-13-10-15-14-7-5-12(2)18-19(14,8-9-20(15)3)16(13)17(11)21-18/h4-7,15,18H,8-10H2,1-3H3/t15?,18?,19-/m0/s1
InChIKeyIECZBVFJTYLJJR-PPSBMQLTSA-N
XLogP3.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58111482
(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 153285875
(4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol
CID 161378809
[(7aR)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 66597839
[(4R,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 58296563
(4R,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517
(7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59130415
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
(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
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
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
(1S,5R,13S)-14-ethyl-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
CID 170370348

Frequently Asked Questions

What is the IUPAC name of (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 58049290) is (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is CC1=CC=C2C3Cc4ccc(C)c5c4[C@@]2(CCN3C)C1O5.
What is the InChIKey of (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is IECZBVFJTYLJJR-PPSBMQLTSA-N. The full InChI is InChI=1S/C19H21NO/c1-11-4-6-13-10-15-14-7-5-12(2)18-19(14,8-9-20(15)3)16(13)17(11)21-18/h4-7,15,18H,8-10H2,1-3H3/t15?,18?,19-/m0/s1.
What are the key properties of (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 279.38 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 58049290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).