[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate

C37H38Cl2N2O6 — CID 159050046

About [(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate

[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate (PubChem CID 159050046) has the molecular formula C37H38Cl2N2O6 and a molecular weight of 677.63 g/mol. Its IUPAC name is [(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate.

Molecular Properties

• Compound Name: [(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate
• PubChem CID: 159050046
• Molecular Formula: C37H38Cl2N2O6
• Molecular Weight: 677.63 g/mol
• Exact Mass: 676.21
• IUPAC Name: [(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate
• SMILES: O=C(CCC(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C37H38Cl2N2O6/c38-25-5-3-6-26(39)33(25)40-27-7-2-1-4-22(27)18-24(42)11-13-31(44)46-29-14-15-37(45)30-19-23-10-12-28(43)34-32(23)36(37,35(29)47-34)16-17-41(30)20-21-8-9-21/h1-7,10,12,21,29-30,35,40,43,45H,8-9,11,13-20H2/t29-,30-,35?,36+,37-/m1/s1
• InChIKey: NBFTZZZPLHFVJV-RDYHBNROSA-N
• XLogP: 6.51
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate?

The IUPAC name of [(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate (CID 159050046) is [(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate.

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

The canonical SMILES for [(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate is O=C(CCC(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5)Cc1ccccc1Nc1c(Cl)cccc1Cl.

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

The InChIKey is NBFTZZZPLHFVJV-RDYHBNROSA-N. The full InChI is InChI=1S/C37H38Cl2N2O6/c38-25-5-3-6-26(39)33(25)40-27-7-2-1-4-22(27)18-24(42)11-13-31(44)46-29-14-15-37(45)30-19-23-10-12-28(43)34-32(23)36(37,35(29)47-34)16-17-41(30)20-21-8-9-21/h1-7,10,12,21,29-30,35,40,43,45H,8-9,11,13-20H2/t29-,30-,35?,36+,37-/m1/s1.

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

[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate has a molecular weight of 677.63 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-[2-(2,6-dichloroanilino)phenyl]-4-oxopentanoate is sourced from PubChem (CID 159050046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).