methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate

C38H40N2O6 — CID 69300176

About methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate

methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate (PubChem CID 69300176) has the molecular formula C38H40N2O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate
• PubChem CID: 69300176
• Molecular Formula: C38H40N2O6
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.29
• IUPAC Name: methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate
• SMILES: COC(=O)CC1c2ccccc2C(=O)N1[C@@H]1CCC2(O)[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C38H40N2O6/c1-44-32(41)20-29-26-9-5-6-10-27(26)36(42)40(29)28-15-16-38(43)31-19-25-13-14-30(45-22-24-7-3-2-4-8-24)34-33(25)37(38,35(28)46-34)17-18-39(31)21-23-11-12-23/h2-10,13-14,23,28-29,31,35,43H,11-12,15-22H2,1H3/t28-,29?,31-,35+,37+,38?/m1/s1
• InChIKey: ULXGPIKBZHPWNU-VLNQORLDSA-N
• XLogP: 4.96
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate?

The IUPAC name of methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate (CID 69300176) is methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate.

What is the SMILES notation for methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate?

The canonical SMILES for methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate is COC(=O)CC1c2ccccc2C(=O)N1[C@@H]1CCC2(O)[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate?

The InChIKey is ULXGPIKBZHPWNU-VLNQORLDSA-N. The full InChI is InChI=1S/C38H40N2O6/c1-44-32(41)20-29-26-9-5-6-10-27(26)36(42)40(29)28-15-16-38(43)31-19-25-13-14-30(45-22-24-7-3-2-4-8-24)34-33(25)37(38,35(28)46-34)17-18-39(31)21-23-11-12-23/h2-10,13-14,23,28-29,31,35,43H,11-12,15-22H2,1H3/t28-,29?,31-,35+,37+,38?/m1/s1.

What are the key properties of methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate?

methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate has a molecular weight of 620.75 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate is sourced from PubChem (CID 69300176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).