methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate

C32H34N2O5 — CID 139959683

About methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate

methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate (PubChem CID 139959683) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate
• PubChem CID: 139959683
• Molecular Formula: C32H34N2O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate
• SMILES: COC(=O)c1cc(NC(C)=O)ccc1-c1cccc(C2=NC(C)(C)Cc3cc(OC)c4c(c32)CC(C)(C)O4)c1
• InChI: InChI=1S/C32H34N2O5/c1-18(35)33-22-11-12-23(24(15-22)30(36)38-7)19-9-8-10-20(13-19)28-27-21(16-31(2,3)34-28)14-26(37-6)29-25(27)17-32(4,5)39-29/h8-15H,16-17H2,1-7H3,(H,33,35)
• InChIKey: KILGUUSTELDYKD-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate?

The IUPAC name of methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate (CID 139959683) is methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate.

What is the SMILES notation for methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate?

The canonical SMILES for methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate is COC(=O)c1cc(NC(C)=O)ccc1-c1cccc(C2=NC(C)(C)Cc3cc(OC)c4c(c32)CC(C)(C)O4)c1.

What is the InChIKey of methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate?

The InChIKey is KILGUUSTELDYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-18(35)33-22-11-12-23(24(15-22)30(36)38-7)19-9-8-10-20(13-19)28-27-21(16-31(2,3)34-28)14-26(37-6)29-25(27)17-32(4,5)39-29/h8-15H,16-17H2,1-7H3,(H,33,35).

What are the key properties of methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate?

methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate has a molecular weight of 526.63 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate is sourced from PubChem (CID 139959683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).