1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione

C36H34N2O5 — CID 69300180

IUPAC1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1[C@@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C36H34N2O5/c39-26-14-13-24-19-27-36(42)16-15-25(32-35(36,30(24)31(26)43-32)17-18-37(27)20-21-11-12-21)38-33(40)28(22-7-3-1-4-8-22)29(34(38)41)23-9-5-2-6-10-23/h1-10,13-14,21,25,27,32,39,42H,11-12,15-20H2/t25-,27-,32+,35+,36?/m1/s1
InChIKeyPLDVVRHQJOWUFG-IYLQFNTCSA-N
MW574.68 g/mol
LogP4.30
Rot. Bonds5

About 1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione

1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione (PubChem CID 69300180) has the molecular formula C36H34N2O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione
PubChem CID69300180
Molecular FormulaC36H34N2O5
Molecular Weight574.68 g/mol
Exact Mass574.25
IUPAC Name1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1[C@@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C36H34N2O5/c39-26-14-13-24-19-27-36(42)16-15-25(32-35(36,30(24)31(26)43-32)17-18-37(27)20-21-11-12-21)38-33(40)28(22-7-3-1-4-8-22)29(34(38)41)23-9-5-2-6-10-23/h1-10,13-14,21,25,27,32,39,42H,11-12,15-20H2/t25-,27-,32+,35+,36?/m1/s1
InChIKeyPLDVVRHQJOWUFG-IYLQFNTCSA-N
XLogP4.30
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 69300173
2-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 87772141
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrole-2,5-dione;methane
CID 159724458
2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5,6-dichloroisoindole-1,3-dione
CID 11636168
2-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-methylisoindole-1,3-dione
CID 69300365
2-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 11627595
2-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-chloroisoindole-1,3-dione
CID 91567524
2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-chloroisoindole-1,3-dione
CID 11679098
(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 87772996
2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride
CID 11692156
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 66990995
1-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrolidin-2-one
CID 69299930

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione?
The IUPAC name of 1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione (CID 69300180) is 1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione?
The canonical SMILES for 1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione is O=C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1[C@@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of 1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione?
The InChIKey is PLDVVRHQJOWUFG-IYLQFNTCSA-N. The full InChI is InChI=1S/C36H34N2O5/c39-26-14-13-24-19-27-36(42)16-15-25(32-35(36,30(24)31(26)43-32)17-18-37(27)20-21-11-12-21)38-33(40)28(22-7-3-1-4-8-22)29(34(38)41)23-9-5-2-6-10-23/h1-10,13-14,21,25,27,32,39,42H,11-12,15-20H2/t25-,27-,32+,35+,36?/m1/s1.
What are the key properties of 1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione?
1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione has a molecular weight of 574.68 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione is sourced from PubChem (CID 69300180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).