(4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C27H28N2O5 — CID 23238961

IUPAC(4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)[C@@H](c4cccc([N+](=O)[O-])c4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C27H28N2O5/c1-33-22-8-7-17-12-21-20-13-19(16-3-2-4-18(11-16)29(31)32)24(30)26-27(20,23(17)25(22)34-26)9-10-28(21)14-15-5-6-15/h2-4,7-8,11,15,19-21,26H,5-6,9-10,12-14H2,1H3/t19-,20+,21-,26+,27+/m1/s1
InChIKeyCFFUOSWIHPWWMA-LNWXUDRGSA-N
MW460.53 g/mol
LogP4.02
Rot. Bonds5

About (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 23238961) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID23238961
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)[C@@H](c4cccc([N+](=O)[O-])c4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C27H28N2O5/c1-33-22-8-7-17-12-21-20-13-19(16-3-2-4-18(11-16)29(31)32)24(30)26-27(20,23(17)25(22)34-26)9-10-28(21)14-15-5-6-15/h2-4,7-8,11,15,19-21,26H,5-6,9-10,12-14H2,1H3/t19-,20+,21-,26+,27+/m1/s1
InChIKeyCFFUOSWIHPWWMA-LNWXUDRGSA-N
XLogP4.02
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57188379
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-6,6-dimethyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 137467268
(4R,4aR,7aR,12bS)-6-bromo-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 151318673
(4R,4aR,6S,7aR,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-6-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70547914
(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46877679
(4R,4aR,5R,7aR,12bS)-3-(cyclobutylmethyl)-5-ethyl-9-methoxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 56628092
3-(cyclopropylmethyl)-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 14698178
[3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 70897552
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 23238961) is (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COc1ccc2c3c1O[C@H]1C(=O)[C@@H](c4cccc([N+](=O)[O-])c4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is CFFUOSWIHPWWMA-LNWXUDRGSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-33-22-8-7-17-12-21-20-13-19(16-3-2-4-18(11-16)29(31)32)24(30)26-27(20,23(17)25(22)34-26)9-10-28(21)14-15-5-6-15/h2-4,7-8,11,15,19-21,26H,5-6,9-10,12-14H2,1H3/t19-,20+,21-,26+,27+/m1/s1.
What are the key properties of (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 460.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-6-(3-nitrophenyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 23238961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).