(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C24H25NO3Se — CID 10575692

IUPAC(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCOc1ccc2c3c1O[C@H]1C=C[C@H](O[Se]c4ccccc4)[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C24H25NO3Se/c1-25-13-12-24-20-11-10-18(28-29-16-6-4-3-5-7-16)22(24)17(25)14-15-8-9-19(26-2)23(27-20)21(15)24/h3-11,17-18,20,22H,12-14H2,1-2H3/t17-,18+,20+,22-,24-/m1/s1
InChIKeyNREIVLSVVIDCQK-GISKSNIRSA-N
MW454.43 g/mol
LogP2.47
Rot. Bonds4

About (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 10575692) has the molecular formula C24H25NO3Se and a molecular weight of 454.43 g/mol. Its IUPAC name is (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID10575692
Molecular FormulaC24H25NO3Se
Molecular Weight454.43 g/mol
Exact Mass455.10
IUPAC Name(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCOc1ccc2c3c1O[C@H]1C=C[C@H](O[Se]c4ccccc4)[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C24H25NO3Se/c1-25-13-12-24-20-11-10-18(28-29-16-6-4-3-5-7-16)22(24)17(25)14-15-8-9-19(26-2)23(27-20)21(15)24/h3-11,17-18,20,22H,12-14H2,1-2H3/t17-,18+,20+,22-,24-/m1/s1
InChIKeyNREIVLSVVIDCQK-GISKSNIRSA-N
XLogP2.47
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-5-ol;phenoxybenzene
CID 20833993
(4R,4aR,5R,7aS,12bS)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5,9-diol
CID 5486609
(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194
(4aR,7S,7aR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 90160032
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;benzoic acid
CID 67579554
(4R,5R,7aR,12bS)-5,9-dimethoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 167120611
7-bromo-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 5150469
(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 119057827
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
[(4R,4aR,7S,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 124936580
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 10575692) is (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is COc1ccc2c3c1O[C@H]1C=C[C@H](O[Se]c4ccccc4)[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is NREIVLSVVIDCQK-GISKSNIRSA-N. The full InChI is InChI=1S/C24H25NO3Se/c1-25-13-12-24-20-11-10-18(28-29-16-6-4-3-5-7-16)22(24)17(25)14-15-8-9-19(26-2)23(27-20)21(15)24/h3-11,17-18,20,22H,12-14H2,1-2H3/t17-,18+,20+,22-,24-/m1/s1.
What are the key properties of (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 454.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 10575692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).