2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane

C63H89N3O9 — CID 157229471

IUPAC2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane
SMILESCC.CC.CC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.CCC.CCC.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12
InChIInChI=1S/2C18H21NO3.C17H19NO3.2C3H8.2C2H6/c2*1-9-10(2)12(4)17-16(11(9)3)14(7-15(21)22-6)8-19-18(17)13(5)20;1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19;2*1-3-2;2*1-2/h2*8H,7H2,1-6H3;7H,6H2,1-5H3,(H,20,21);2*3H2,1-2H3;2*1-2H3
InChIKeyATXYLGPPYLJFHE-UHFFFAOYSA-N
MW1032.42 g/mol
LogP14.96
Rot. Bonds9

About 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane

2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane (PubChem CID 157229471) has the molecular formula C63H89N3O9 and a molecular weight of 1032.42 g/mol. Its IUPAC name is 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane.

Molecular Properties

Compound Name2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane
PubChem CID157229471
Molecular FormulaC63H89N3O9
Molecular Weight1032.42 g/mol
Exact Mass1031.66
IUPAC Name2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane
SMILESCC.CC.CC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.CCC.CCC.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12
InChIInChI=1S/2C18H21NO3.C17H19NO3.2C3H8.2C2H6/c2*1-9-10(2)12(4)17-16(11(9)3)14(7-15(21)22-6)8-19-18(17)13(5)20;1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19;2*1-3-2;2*1-2/h2*8H,7H2,1-6H3;7H,6H2,1-5H3,(H,20,21);2*3H2,1-2H3;2*1-2H3
InChIKeyATXYLGPPYLJFHE-UHFFFAOYSA-N
XLogP14.96
TPSA179.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.42
LogP ≤ 514.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane with MolForge

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Related Compounds

2-[1-(4-Benzylbenzoyl)isoquinolin-4-yl]acetic acid
CID 46701011
Methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate
CID 58526464
2-(1-Acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid
CID 58526473
4-[4-(2-Methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid
CID 67007366
2-[1-(4-Benzylbenzoyl)isoquinolin-4-yl]propanoic acid
CID 67007620
4-[4-(1-Methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid
CID 67008335
Ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid
CID 70598810
Methyl 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetate
CID 123660401
2-[1-[[4-[4-(4-Methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid
CID 157132619
1-Acetyl-5,6,7,8-tetramethylisoquinoline-4-carboxylic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;isocyanoethane;methyl 1-acetyl-5,6,7,8-tetramethylisoquinoline-4-carboxylate;methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate;methyl 1,5,6,7,8-pentamethylisoquinoline-4-carboxylate;propane
CID 158091482
Methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate
CID 158495757
acetic acid;2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;methanamine;bis(N-methylacetamide);bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate)
CID 158850394

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane?
The IUPAC name of 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane (CID 157229471) is 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane.
What is the SMILES notation for 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane?
The canonical SMILES for 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane is CC.CC.CC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.CCC.CCC.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.
What is the InChIKey of 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane?
The InChIKey is ATXYLGPPYLJFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21NO3.C17H19NO3.2C3H8.2C2H6/c2*1-9-10(2)12(4)17-16(11(9)3)14(7-15(21)22-6)8-19-18(17)13(5)20;1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19;2*1-3-2;2*1-2/h2*8H,7H2,1-6H3;7H,6H2,1-5H3,(H,20,21);2*3H2,1-2H3;2*1-2H3.
What are the key properties of 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane?
2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane has a molecular weight of 1032.42 g/mol, XLogP of 14.96, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid;ethane;bis(methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate);propane is sourced from PubChem (CID 157229471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).