(E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide

C27H30N2O7S — CID 139393230

About (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide

(E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide (PubChem CID 139393230) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide
• PubChem CID: 139393230
• Molecular Formula: C27H30N2O7S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.18
• IUPAC Name: (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide
• SMILES: COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)C2CC2)CC[C@]314
• InChI: InChI=1S/C27H30N2O7S/c1-34-20-6-3-17-14-21-27(31)10-8-19(28-22(30)7-2-16-9-13-35-15-16)25-26(27,23(17)24(20)36-25)11-12-29(21)37(32,33)18-4-5-18/h2-3,6-7,9,13,15,18-19,21,25,31H,4-5,8,10-12,14H2,1H3,(H,28,30)/b7-2+/t19-,21-,25+,26+,27-/m1/s1
• InChIKey: APQYWCSPHLEUNT-OLQPISSUSA-N
• XLogP: 2.13
• TPSA: 118.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide?

The IUPAC name of (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide (CID 139393230) is (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide is COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)C2CC2)CC[C@]314.

What is the InChIKey of (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide?

The InChIKey is APQYWCSPHLEUNT-OLQPISSUSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-34-20-6-3-17-14-21-27(31)10-8-19(28-22(30)7-2-16-9-13-35-15-16)25-26(27,23(17)24(20)36-25)11-12-29(21)37(32,33)18-4-5-18/h2-3,6-7,9,13,15,18-19,21,25,31H,4-5,8,10-12,14H2,1H3,(H,28,30)/b7-2+/t19-,21-,25+,26+,27-/m1/s1.

What are the key properties of (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide?

(E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide has a molecular weight of 526.61 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide is sourced from PubChem (CID 139393230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).