(E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C32H32F3N3O4 — CID 70220048

About (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70220048) has the molecular formula C32H32F3N3O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 70220048
• Molecular Formula: C32H32F3N3O4
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.23
• IUPAC Name: (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC(C#N)N3CC2CC2)C1O5
• InChI: InChI=1S/C32H32F3N3O4/c1-37(26(40)10-7-18-3-2-4-21(13-18)32(33,34)35)23-11-12-31(41)25-14-20-8-9-24(39)28-27(20)30(31,29(23)42-28)15-22(16-36)38(25)17-19-5-6-19/h2-4,7-10,13,19,22-23,25,29,39,41H,5-6,11-12,14-15,17H2,1H3/b10-7+/t22?,23?,25-,29?,30+,31-/m1/s1
• InChIKey: ZBXCCIJRVUFYMW-ZUNVAZFOSA-N
• XLogP: 4.41
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 70220048) is (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC(C#N)N3CC2CC2)C1O5.

What is the InChIKey of (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ZBXCCIJRVUFYMW-ZUNVAZFOSA-N. The full InChI is InChI=1S/C32H32F3N3O4/c1-37(26(40)10-7-18-3-2-4-21(13-18)32(33,34)35)23-11-12-31(41)25-14-20-8-9-24(39)28-27(20)30(31,29(23)42-28)15-22(16-36)38(25)17-19-5-6-19/h2-4,7-10,13,19,22-23,25,29,39,41H,5-6,11-12,14-15,17H2,1H3/b10-7+/t22?,23?,25-,29?,30+,31-/m1/s1.

What are the key properties of (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 579.62 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aS,12bS)-2-cyano-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70220048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).