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

C32H35F3N2O5 — CID 70220644

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

(E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 70220644) has the molecular formula C32H35F3N2O5 and a molecular weight of 584.64 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 70220644
• Molecular Formula: C32H35F3N2O5
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.25
• IUPAC Name: (E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: CC1CC(N(C)C(=O)/C=C/c2cccc(OC(F)(F)F)c2)C2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]13O
• InChI: InChI=1S/C32H35F3N2O5/c1-18-14-23(36(2)26(39)11-8-19-4-3-5-22(15-19)42-32(33,34)35)29-30-12-13-37(17-20-6-7-20)25(31(18,30)40)16-21-9-10-24(38)28(41-29)27(21)30/h3-5,8-11,15,18,20,23,25,29,38,40H,6-7,12-14,16-17H2,1-2H3/b11-8+/t18?,23?,25-,29?,30+,31-/m1/s1
• InChIKey: LGVKZNOGUHWHJK-UVKQMFHLSA-N
• XLogP: 4.64
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	4.64
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)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (CID 70220644) is (E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is CC1CC(N(C)C(=O)/C=C/c2cccc(OC(F)(F)F)c2)C2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]13O.

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

The InChIKey is LGVKZNOGUHWHJK-UVKQMFHLSA-N. The full InChI is InChI=1S/C32H35F3N2O5/c1-18-14-23(36(2)26(39)11-8-19-4-3-5-22(15-19)42-32(33,34)35)29-30-12-13-37(17-20-6-7-20)25(31(18,30)40)16-21-9-10-24(38)28(41-29)27(21)30/h3-5,8-11,15,18,20,23,25,29,38,40H,6-7,12-14,16-17H2,1-2H3/b11-8+/t18?,23?,25-,29?,30+,31-/m1/s1.

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

(E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 584.64 g/mol, XLogP of 4.64, 6 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)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 70220644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).