2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid

C24H28N2O4 — CID 23076869

IUPAC2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid
SMILESCCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccc(C(=O)O)c(N)c1)=NC(C)(C)C2
InChIInChI=1S/C24H28N2O4/c1-6-29-18-10-14-11-23(2,3)26-20(13-7-8-15(22(27)28)17(25)9-13)19(14)16-12-24(4,5)30-21(16)18/h7-10H,6,11-12,25H2,1-5H3,(H,27,28)
InChIKeyWGNGTQZLAWAZHS-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.25
Rot. Bonds4

About 2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid

2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid (PubChem CID 23076869) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid
PubChem CID23076869
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid
SMILESCCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccc(C(=O)O)c(N)c1)=NC(C)(C)C2
InChIInChI=1S/C24H28N2O4/c1-6-29-18-10-14-11-23(2,3)26-20(13-7-8-15(22(27)28)17(25)9-13)19(14)16-12-24(4,5)30-21(16)18/h7-10H,6,11-12,25H2,1-5H3,(H,27,28)
InChIKeyWGNGTQZLAWAZHS-UHFFFAOYSA-N
XLogP4.25
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
CID 23076796
ethyl (3,3,8,8-tetramethyl-1-phenyl-4,9-dihydrofuro[2,3-h]isoquinolin-6-yl) carbonate;hydrochloride
CID 139900656
methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate
CID 86605080
2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide
CID 22344025
methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate
CID 86605073
2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid
CID 22343838
methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
CID 139959628
3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid
CID 22344397
ethyl N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-N-pyridin-2-ylcarbamate
CID 91472026
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-(3-methylsulfonylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343940
1-(1,3-benzodioxol-5-yl)-6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinoline;hydrochloride
CID 22344037

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid (CID 23076869) is 2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid is CCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccc(C(=O)O)c(N)c1)=NC(C)(C)C2.
What is the InChIKey of 2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid?
The InChIKey is WGNGTQZLAWAZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-6-29-18-10-14-11-23(2,3)26-20(13-7-8-15(22(27)28)17(25)9-13)19(14)16-12-24(4,5)30-21(16)18/h7-10H,6,11-12,25H2,1-5H3,(H,27,28).
What are the key properties of 2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid?
2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid has a molecular weight of 408.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid is sourced from PubChem (CID 23076869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).