(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

C34H38N2O3 — CID 54557067

About (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

(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 (PubChem CID 54557067) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 54557067
• Molecular Formula: C34H38N2O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.29
• IUPAC Name: (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
• SMILES: Oc1ccc2c3c1O[C@H]1[C@H](NCC(c4ccccc4)c4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C34H38N2O3/c37-28-14-13-25-19-29-34(38)16-15-27(35-20-26(23-7-3-1-4-8-23)24-9-5-2-6-10-24)32-33(34,30(25)31(28)39-32)17-18-36(29)21-22-11-12-22/h1-10,13-14,22,26-27,29,32,35,37-38H,11-12,15-21H2/t27-,29-,32+,33+,34-/m1/s1
• InChIKey: ZNXOKYQEZLLXFA-AMDOFNKDSA-N
• XLogP: 4.75
• TPSA: 64.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Oc1ccc2c3c1O[C@H]1[C@H](NCC(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-diphenylethylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The InChIKey is ZNXOKYQEZLLXFA-AMDOFNKDSA-N. The full InChI is InChI=1S/C34H38N2O3/c37-28-14-13-25-19-29-34(38)16-15-27(35-20-26(23-7-3-1-4-8-23)24-9-5-2-6-10-24)32-33(34,30(25)31(28)39-32)17-18-36(29)21-22-11-12-22/h1-10,13-14,22,26-27,29,32,35,37-38H,11-12,15-21H2/t27-,29-,32+,33+,34-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 522.69 g/mol, XLogP of 4.75, 7 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-diphenylethylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 54557067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).