[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

C30H36N2O5S — CID 70219623

About [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (PubChem CID 70219623) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
• PubChem CID: 70219623
• Molecular Formula: C30H36N2O5S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.23
• IUPAC Name: [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
• SMILES: CC(=O)O[C@@]12CCC(N(C)S(=O)(=O)Cc3ccccc3)C3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
• InChI: InChI=1S/C30H36N2O5S/c1-20(33)37-30-14-13-24(31(2)38(34,35)19-22-7-4-3-5-8-22)28-29(30)15-16-32(18-21-11-12-21)26(30)17-23-9-6-10-25(36-28)27(23)29/h3-10,21,24,26,28H,11-19H2,1-2H3/t24?,26-,28?,29+,30-/m1/s1
• InChIKey: JFUFILXURARCGD-PVESDTQISA-N
• XLogP: 3.65
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

The IUPAC name of [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (CID 70219623) is [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

What is the SMILES notation for [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

The canonical SMILES for [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is CC(=O)O[C@@]12CCC(N(C)S(=O)(=O)Cc3ccccc3)C3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.

What is the InChIKey of [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

The InChIKey is JFUFILXURARCGD-PVESDTQISA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-20(33)37-30-14-13-24(31(2)38(34,35)19-22-7-4-3-5-8-22)28-29(30)15-16-32(18-21-11-12-21)26(30)17-23-9-6-10-25(36-28)27(23)29/h3-10,21,24,26,28H,11-19H2,1-2H3/t24?,26-,28?,29+,30-/m1/s1.

What are the key properties of [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate has a molecular weight of 536.69 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is sourced from PubChem (CID 70219623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).