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

C102H140N6O14 — CID 158091482

About 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

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 (PubChem CID 158091482) has the molecular formula C102H140N6O14 and a molecular weight of 1674.27 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158091482
• Molecular Formula: C102H140N6O14
• Molecular Weight: 1674.27 g/mol
• Exact Mass: 1673.04
• IUPAC Name: 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
• SMILES: CC(=O)c1ncc(C(=O)O)c2c(C)c(C)c(C)c(C)c12.CC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.CCC.CCC.CCC.CCC.CCC.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.COC(=O)c1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.COC(=O)c1cnc(C)c2c(C)c(C)c(C)c(C)c12.[C-]#[N+]CC
• InChI: InChI=1S/C18H21NO3.2C17H19NO3.C16H17NO3.C16H19NO2.C3H5N.5C3H8/c1-9-10(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)15-14(10(8)3)13(17(20)21-6)7-18-16(15)12(5)19;1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19;1-7-8(2)10(4)14-13(9(7)3)12(16(19)20)6-17-15(14)11(5)18;1-8-9(2)11(4)15-13(16(18)19-6)7-17-12(5)14(15)10(8)3;1-3-4-2;5*1-3-2/h8H,7H2,1-6H3;7H,1-6H3;7H,6H2,1-5H3,(H,20,21);6H,1-5H3,(H,19,20);7H,1-6H3;3H2,1H3;5*3H2,1-2H3
• InChIKey: FODQBRMOKBBCBQ-UHFFFAOYSA-N
• XLogP: 25.08
• TPSA: 290.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.27
LogP ≤ 5	25.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)c1ncc(C(=O)O)c2c(C)c(C)c(C)c(C)c12.CC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.CCC.CCC.CCC.CCC.CCC.COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.COC(=O)c1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.COC(=O)c1cnc(C)c2c(C)c(C)c(C)c(C)c12.[C-]#[N+]CC.

What is the InChIKey of 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?

The InChIKey is FODQBRMOKBBCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.2C17H19NO3.C16H17NO3.C16H19NO2.C3H5N.5C3H8/c1-9-10(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)15-14(10(8)3)13(17(20)21-6)7-18-16(15)12(5)19;1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19;1-7-8(2)10(4)14-13(9(7)3)12(16(19)20)6-17-15(14)11(5)18;1-8-9(2)11(4)15-13(16(18)19-6)7-17-12(5)14(15)10(8)3;1-3-4-2;5*1-3-2/h8H,7H2,1-6H3;7H,1-6H3;7H,6H2,1-5H3,(H,20,21);6H,1-5H3,(H,19,20);7H,1-6H3;3H2,1H3;5*3H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 1674.27 g/mol, XLogP of 25.08, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158091482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).