N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide

C29H31Cl3N2O5 — CID 70217585

About N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide

N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide (PubChem CID 70217585) has the molecular formula C29H31Cl3N2O5 and a molecular weight of 593.94 g/mol. Its IUPAC name is N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide
• PubChem CID: 70217585
• Molecular Formula: C29H31Cl3N2O5
• Molecular Weight: 593.94 g/mol
• Exact Mass: 592.13
• IUPAC Name: N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide
• SMILES: CN(C(=O)COc1c(Cl)cc(Cl)cc1Cl)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C29H31Cl3N2O5/c1-33(23(36)14-38-25-18(31)11-17(30)12-19(25)32)20-6-7-29(37)22-10-16-4-5-21(35)26-24(16)28(29,27(20)39-26)8-9-34(22)13-15-2-3-15/h4-5,11-12,15,20,22,27,35,37H,2-3,6-10,13-14H2,1H3/t20-,22-,27+,28+,29-/m1/s1
• InChIKey: UNUOTWVBIZQMPE-ZYSPMLCUSA-N
• XLogP: 4.82
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.94
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide?

The IUPAC name of N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide (CID 70217585) is N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide.

What is the SMILES notation for N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide?

The canonical SMILES for N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide is CN(C(=O)COc1c(Cl)cc(Cl)cc1Cl)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide?

The InChIKey is UNUOTWVBIZQMPE-ZYSPMLCUSA-N. The full InChI is InChI=1S/C29H31Cl3N2O5/c1-33(23(36)14-38-25-18(31)11-17(30)12-19(25)32)20-6-7-29(37)22-10-16-4-5-21(35)26-24(16)28(29,27(20)39-26)8-9-34(22)13-15-2-3-15/h4-5,11-12,15,20,22,27,35,37H,2-3,6-10,13-14H2,1H3/t20-,22-,27+,28+,29-/m1/s1.

What are the key properties of N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide?

N-[(4R,4aS,7R,7aR,12bS)-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-2-(2,4,6-trichlorophenoxy)acetamide has a molecular weight of 593.94 g/mol, XLogP of 4.82, 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)-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-2-(2,4,6-trichlorophenoxy)acetamide is sourced from PubChem (CID 70217585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).