(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C41H44N2O3 — CID 70267222

IUPAC(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESOc1ccc2c3c1O[C@H]1[C@H](NCc4ccccc4CC(c4ccccc4)c4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C41H44N2O3/c44-35-18-17-31-24-36-41(45)20-19-34(39-40(41,37(31)38(35)46-39)21-22-43(36)26-27-15-16-27)42-25-32-14-8-7-13-30(32)23-33(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-14,17-18,27,33-34,36,39,42,44-45H,15-16,19-26H2/t34-,36-,39+,40+,41-/m1/s1
InChIKeyJFZDIGDMHZQMJX-YMEAJDOTSA-N
MW612.81 g/mol
LogP6.49
Rot. Bonds9

About (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 70267222) has the molecular formula C41H44N2O3 and a molecular weight of 612.81 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

Compound Name(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID70267222
Molecular FormulaC41H44N2O3
Molecular Weight612.81 g/mol
Exact Mass612.34
IUPAC Name(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESOc1ccc2c3c1O[C@H]1[C@H](NCc4ccccc4CC(c4ccccc4)c4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C41H44N2O3/c44-35-18-17-31-24-36-41(45)20-19-34(39-40(41,37(31)38(35)46-39)21-22-43(36)26-27-15-16-27)42-25-32-14-8-7-13-30(32)23-33(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-14,17-18,27,33-34,36,39,42,44-45H,15-16,19-26H2/t34-,36-,39+,40+,41-/m1/s1
InChIKeyJFZDIGDMHZQMJX-YMEAJDOTSA-N
XLogP6.49
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol with MolForge

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Related Compounds

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70219425
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,2-diphenylethylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 54557067
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-(2-methylpropylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 15908861
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
(4aS,7R,7aR,12bS)-7-anilino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 10047639
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
N-[(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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride
CID 69347871
N-[(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]-2-(1H-indol-3-yl)acetamide
CID 138619298
(4S,4aR,7R,7aS,12bR)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 133126394
(4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 171035712
(4R,4aS,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;dihydrochloride
CID 71515138

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 70267222) is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.
What is the SMILES notation for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The canonical SMILES for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is Oc1ccc2c3c1O[C@H]1[C@H](NCc4ccccc4CC(c4ccccc4)c4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is JFZDIGDMHZQMJX-YMEAJDOTSA-N. The full InChI is InChI=1S/C41H44N2O3/c44-35-18-17-31-24-36-41(45)20-19-34(39-40(41,37(31)38(35)46-39)21-22-43(36)26-27-15-16-27)42-25-32-14-8-7-13-30(32)23-33(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-14,17-18,27,33-34,36,39,42,44-45H,15-16,19-26H2/t34-,36-,39+,40+,41-/m1/s1.
What are the key properties of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 612.81 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 70267222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).