N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide

C28H29Cl3N2O5 — CID 70219532

About N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide

N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 70219532) has the molecular formula C28H29Cl3N2O5 and a molecular weight of 579.91 g/mol. Its IUPAC name is N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide
• PubChem CID: 70219532
• Molecular Formula: C28H29Cl3N2O5
• Molecular Weight: 579.91 g/mol
• Exact Mass: 578.11
• IUPAC Name: N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide
• SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)COc2cc(Cl)c(Cl)cc2Cl)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C28H29Cl3N2O5/c1-3-9-33-10-8-27-24-15-4-5-20(34)25(24)38-26(27)19(6-7-28(27,36)22(33)11-15)32(2)23(35)14-37-21-13-17(30)16(29)12-18(21)31/h3-5,12-13,19,22,26,34,36H,1,6-11,14H2,2H3/t19-,22-,26+,27+,28-/m1/s1
• InChIKey: PHQBOKCMLIZERZ-YPDVEHGRSA-N
• XLogP: 4.60
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.91
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide?

The IUPAC name of N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide (CID 70219532) is N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide.

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

The canonical SMILES for N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)COc2cc(Cl)c(Cl)cc2Cl)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide?

The InChIKey is PHQBOKCMLIZERZ-YPDVEHGRSA-N. The full InChI is InChI=1S/C28H29Cl3N2O5/c1-3-9-33-10-8-27-24-15-4-5-20(34)25(24)38-26(27)19(6-7-28(27,36)22(33)11-15)32(2)23(35)14-37-21-13-17(30)16(29)12-18(21)31/h3-5,12-13,19,22,26,34,36H,1,6-11,14H2,2H3/t19-,22-,26+,27+,28-/m1/s1.

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

N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 579.91 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 70219532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).