(4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

C17H21NO — CID 70598159

IUPAC(4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC[C@@H]1C[C@@H]2Oc3cccc4c3[C@@]23CCN[C@H](C4)[C@@H]3C1
InChIInChI=1S/C17H21NO/c1-10-7-12-13-9-11-3-2-4-14-16(11)17(12,5-6-18-13)15(8-10)19-14/h2-4,10,12-13,15,18H,5-9H2,1H3/t10-,12-,13+,15-,17+/m0/s1
InChIKeyQYTGHIOTEXXLPX-WLCGFPEOSA-N
MW255.36 g/mol
LogP2.65
Rot. Bonds

About (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 70598159) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID70598159
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC[C@@H]1C[C@@H]2Oc3cccc4c3[C@@]23CCN[C@H](C4)[C@@H]3C1
InChIInChI=1S/C17H21NO/c1-10-7-12-13-9-11-3-2-4-14-16(11)17(12,5-6-18-13)15(8-10)19-14/h2-4,10,12-13,15,18H,5-9H2,1H3/t10-,12-,13+,15-,17+/m0/s1
InChIKeyQYTGHIOTEXXLPX-WLCGFPEOSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 70598159) is (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is C[C@@H]1C[C@@H]2Oc3cccc4c3[C@@]23CCN[C@H](C4)[C@@H]3C1.
What is the InChIKey of (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is QYTGHIOTEXXLPX-WLCGFPEOSA-N. The full InChI is InChI=1S/C17H21NO/c1-10-7-12-13-9-11-3-2-4-14-16(11)17(12,5-6-18-13)15(8-10)19-14/h2-4,10,12-13,15,18H,5-9H2,1H3/t10-,12-,13+,15-,17+/m0/s1.
What are the key properties of (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 255.36 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 70598159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).