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

C32H34N2O5 — CID 139959628

IUPACmethyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NC(C)(C)Cc3cc(OC)c4c(c32)CC(C)(C)O4)cc1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C32H34N2O5/c1-18(35)33-22-11-8-19(9-12-22)24-14-20(10-13-23(24)30(36)38-7)28-27-21(16-31(2,3)34-28)15-26(37-6)29-25(27)17-32(4,5)39-29/h8-15H,16-17H2,1-7H3,(H,33,35)
InChIKeyXDSOFPTYYQOCRH-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.99
Rot. Bonds5

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

methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate (PubChem CID 139959628) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
PubChem CID139959628
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Namemethyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NC(C)(C)Cc3cc(OC)c4c(c32)CC(C)(C)O4)cc1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C32H34N2O5/c1-18(35)33-22-11-8-19(9-12-22)24-14-20(10-13-23(24)30(36)38-7)28-27-21(16-31(2,3)34-28)15-26(37-6)29-25(27)17-32(4,5)39-29/h8-15H,16-17H2,1-7H3,(H,33,35)
InChIKeyXDSOFPTYYQOCRH-UHFFFAOYSA-N
XLogP5.99
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide
CID 22344007
methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
CID 23076796
3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide
CID 23076991
6-methoxy-3,3,8,8-tetramethyl-1-(4-methylsulfinylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343852
2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid
CID 22343838
N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide
CID 23076756
1-(1,3-benzodioxol-5-yl)-6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinoline;hydrochloride
CID 22344037
6-methoxy-3,3,8,8-tetramethyl-1-(3-methylsulfonylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343940
(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-phenylmethanone
CID 22344292
6-methoxy-3,3,8,8-tetramethyl-1-(4-pyridin-2-ylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343946
6-methoxy-3,3,8,8-tetramethyl-1-(3-methylsulfanylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343964

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?
The IUPAC name of methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate (CID 139959628) is methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?
The canonical SMILES for methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate is COC(=O)c1ccc(C2=NC(C)(C)Cc3cc(OC)c4c(c32)CC(C)(C)O4)cc1-c1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?
The InChIKey is XDSOFPTYYQOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-18(35)33-22-11-8-19(9-12-22)24-14-20(10-13-23(24)30(36)38-7)28-27-21(16-31(2,3)34-28)15-26(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 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?
methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)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 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate is sourced from PubChem (CID 139959628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).