(4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C19H25NO3 — CID 5492634

IUPAC(4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCOc1ccc2c3c1O[C@H]1C(OC)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C19H25NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6,12-13,15,18H,5,7-10H2,1-3H3/t12-,13+,15?,18-,19-/m0/s1
InChIKeyRVJQWONQPCTLDL-SEYRRXLCSA-N
MW315.41 g/mol
LogP2.38
Rot. Bonds2

About (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 5492634) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID5492634
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCOc1ccc2c3c1O[C@H]1C(OC)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C19H25NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6,12-13,15,18H,5,7-10H2,1-3H3/t12-,13+,15?,18-,19-/m0/s1
InChIKeyRVJQWONQPCTLDL-SEYRRXLCSA-N
XLogP2.38
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 5492634) is (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is COc1ccc2c3c1O[C@H]1C(OC)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is RVJQWONQPCTLDL-SEYRRXLCSA-N. The full InChI is InChI=1S/C19H25NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6,12-13,15,18H,5,7-10H2,1-3H3/t12-,13+,15?,18-,19-/m0/s1.
What are the key properties of (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 315.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 5492634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).