3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one

C67H84N6O9 — CID 157279011

About 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one

3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one (PubChem CID 157279011) has the molecular formula C67H84N6O9 and a molecular weight of 1117.44 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one
• PubChem CID: 157279011
• Molecular Formula: C67H84N6O9
• Molecular Weight: 1117.44 g/mol
• Exact Mass: 1116.63
• IUPAC Name: 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one
• SMILES: CC(=O)C(C)C.CON(C)C(=O)C(C)C.Cc1cccc(C)c1C(=O)Nc1ccccc1.Cc1cccc(CC(=O)C(C)NC(=O)OC(C)(C)C)c1C(=O)Nc1ccccc1.Cc1cccc2cc([C@H](C)N)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C23H28N2O4.C18H18N2O.C15H15NO.C6H13NO2.C5H10O/c1-15-10-9-11-17(20(15)21(27)25-18-12-7-6-8-13-18)14-19(26)16(2)24-22(28)29-23(3,4)5;1-12-7-6-8-14-11-16(13(2)19)20(18(21)17(12)14)15-9-4-3-5-10-15;1-11-7-6-8-12(2)14(11)15(17)16-13-9-4-3-5-10-13;1-5(2)6(8)7(3)9-4;1-4(2)5(3)6/h6-13,16H,14H2,1-5H3,(H,24,28)(H,25,27);3-11,13H,19H2,1-2H3;3-10H,1-2H3,(H,16,17);5H,1-4H3;4H,1-3H3/t;13-;;;/m.0.../s1
• InChIKey: AZLDBSCLMMZGPM-OWUDSZESSA-N
• XLogP: 13.04
• TPSA: 208.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.44
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one?

The IUPAC name of 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one (CID 157279011) is 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one.

What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one?

The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one is CC(=O)C(C)C.CON(C)C(=O)C(C)C.Cc1cccc(C)c1C(=O)Nc1ccccc1.Cc1cccc(CC(=O)C(C)NC(=O)OC(C)(C)C)c1C(=O)Nc1ccccc1.Cc1cccc2cc([C@H](C)N)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one?

The InChIKey is AZLDBSCLMMZGPM-OWUDSZESSA-N. The full InChI is InChI=1S/C23H28N2O4.C18H18N2O.C15H15NO.C6H13NO2.C5H10O/c1-15-10-9-11-17(20(15)21(27)25-18-12-7-6-8-13-18)14-19(26)16(2)24-22(28)29-23(3,4)5;1-12-7-6-8-14-11-16(13(2)19)20(18(21)17(12)14)15-9-4-3-5-10-15;1-11-7-6-8-12(2)14(11)15(17)16-13-9-4-3-5-10-13;1-5(2)6(8)7(3)9-4;1-4(2)5(3)6/h6-13,16H,14H2,1-5H3,(H,24,28)(H,25,27);3-11,13H,19H2,1-2H3;3-10H,1-2H3,(H,16,17);5H,1-4H3;4H,1-3H3/t;13-;;;/m.0.../s1.

What are the key properties of 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one?

3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one has a molecular weight of 1117.44 g/mol, XLogP of 13.04, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one is sourced from PubChem (CID 157279011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).