1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one

C36H40N2O4 — CID 174972841

IUPAC1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one
SMILESCCC(Cc1ccccc1)(C(=O)c1ccccc1-c1cc(O)c2c3c1C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C)N(C)C
InChIInChI=1S/C36H40N2O4/c1-5-35(37(2)3,21-22-11-7-6-8-12-22)33(41)24-14-10-9-13-23(24)25-20-30(40)32-31-26(25)19-28-27-15-16-29(39)34(42-32)36(27,31)17-18-38(28)4/h6-16,20,27-29,34,39-40H,5,17-19,21H2,1-4H3/t27-,28+,29-,34-,35?,36-/m0/s1
InChIKeyJNBXHVROHRGXCX-FDDPALHJSA-N
MW564.73 g/mol
LogP5.00
Rot. Bonds7

About 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one

1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one (PubChem CID 174972841) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one
PubChem CID174972841
Molecular FormulaC36H40N2O4
Molecular Weight564.73 g/mol
Exact Mass564.30
IUPAC Name1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one
SMILESCCC(Cc1ccccc1)(C(=O)c1ccccc1-c1cc(O)c2c3c1C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C)N(C)C
InChIInChI=1S/C36H40N2O4/c1-5-35(37(2)3,21-22-11-7-6-8-12-22)33(41)24-14-10-9-13-23(24)25-20-30(40)32-31-26(25)19-28-27-15-16-29(39)34(42-32)36(27,31)17-18-38(28)4/h6-16,20,27-29,34,39-40H,5,17-19,21H2,1-4H3/t27-,28+,29-,34-,35?,36-/m0/s1
InChIKeyJNBXHVROHRGXCX-FDDPALHJSA-N
XLogP5.00
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one?
The IUPAC name of 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one (CID 174972841) is 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one?
The canonical SMILES for 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one is CCC(Cc1ccccc1)(C(=O)c1ccccc1-c1cc(O)c2c3c1C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C)N(C)C.
What is the InChIKey of 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one?
The InChIKey is JNBXHVROHRGXCX-FDDPALHJSA-N. The full InChI is InChI=1S/C36H40N2O4/c1-5-35(37(2)3,21-22-11-7-6-8-12-22)33(41)24-14-10-9-13-23(24)25-20-30(40)32-31-26(25)19-28-27-15-16-29(39)34(42-32)36(27,31)17-18-38(28)4/h6-16,20,27-29,34,39-40H,5,17-19,21H2,1-4H3/t27-,28+,29-,34-,35?,36-/m0/s1.
What are the key properties of 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one?
1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one has a molecular weight of 564.73 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one is sourced from PubChem (CID 174972841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).