4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid

C29H30N2O5 — CID 22343762

IUPAC4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccn(Cc3ccc(C(=O)O)cc3)c(=O)c1)=NC(C)(C)C2
InChIInChI=1S/C29H30N2O5/c1-28(2)14-20-12-22(35-5)26-21(15-29(3,4)36-26)24(20)25(30-28)19-10-11-31(23(32)13-19)16-17-6-8-18(9-7-17)27(33)34/h6-13H,14-16H2,1-5H3,(H,33,34)
InChIKeyVEEXPXVRNGVOBL-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.49
Rot. Bonds5

About 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid

4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid (PubChem CID 22343762) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid
PubChem CID22343762
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccn(Cc3ccc(C(=O)O)cc3)c(=O)c1)=NC(C)(C)C2
InChIInChI=1S/C29H30N2O5/c1-28(2)14-20-12-22(35-5)26-21(15-29(3,4)36-26)24(20)25(30-28)19-10-11-31(23(32)13-19)16-17-6-8-18(9-7-17)27(33)34/h6-13H,14-16H2,1-5H3,(H,33,34)
InChIKeyVEEXPXVRNGVOBL-UHFFFAOYSA-N
XLogP4.49
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid
CID 22343838
2-[5-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]pyridine-4-carboxylic acid
CID 22344197
1-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]imidazolidin-2-one
CID 22344067
1-(1,3-benzodioxol-5-yl)-6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinoline;hydrochloride
CID 22344037
N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide
CID 23076756
2-amino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid
CID 23076869
6-methoxy-3,3,8,8-tetramethyl-1-(3-pyridin-2-ylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343794
ethyl (3,3,8,8-tetramethyl-1-phenyl-4,9-dihydrofuro[2,3-h]isoquinolin-6-yl) carbonate;hydrochloride
CID 139900656
(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
methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
CID 139959628
tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate
CID 86605068

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid (CID 22343762) is 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid is COc1cc2c(c3c1OC(C)(C)C3)C(c1ccn(Cc3ccc(C(=O)O)cc3)c(=O)c1)=NC(C)(C)C2.
What is the InChIKey of 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid?
The InChIKey is VEEXPXVRNGVOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-28(2)14-20-12-22(35-5)26-21(15-29(3,4)36-26)24(20)25(30-28)19-10-11-31(23(32)13-19)16-17-6-8-18(9-7-17)27(33)34/h6-13H,14-16H2,1-5H3,(H,33,34).
What are the key properties of 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid?
4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid has a molecular weight of 486.57 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 22343762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).