N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide

C63H67BrN4O5 — CID 157335303

About N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide

N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide (PubChem CID 157335303) has the molecular formula C63H67BrN4O5 and a molecular weight of 1040.16 g/mol. Its IUPAC name is N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
• PubChem CID: 157335303
• Molecular Formula: C63H67BrN4O5
• Molecular Weight: 1040.16 g/mol
• Exact Mass: 1038.43
• IUPAC Name: N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
• SMILES: COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(/C=C\CO)ccc34)cc2)cc1C.COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(Br)ccc34)cc2)cc1C
• InChI: InChI=1S/C33H36N2O3.C30H31BrN2O2/c1-23-19-27(13-15-30(23)38-5)26-11-8-25(9-12-26)22-35(31(37)21-33(2,3)4)32-29-14-10-24(7-6-18-36)20-28(29)16-17-34-32;1-20-16-23(10-13-27(20)35-5)22-8-6-21(7-9-22)19-33(28(34)18-30(2,3)4)29-26-12-11-25(31)17-24(26)14-15-32-29/h6-17,19-20,36H,18,21-22H2,1-5H3;6-17H,18-19H2,1-5H3/b7-6-
• InChIKey: BFTQVQRFFBBAKZ-NAFXZHHSSA-N
• XLogP: 15.14
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.16
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?

The IUPAC name of N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide (CID 157335303) is N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide is COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(/C=C\CO)ccc34)cc2)cc1C.COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(Br)ccc34)cc2)cc1C.

What is the InChIKey of N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?

The InChIKey is BFTQVQRFFBBAKZ-NAFXZHHSSA-N. The full InChI is InChI=1S/C33H36N2O3.C30H31BrN2O2/c1-23-19-27(13-15-30(23)38-5)26-11-8-25(9-12-26)22-35(31(37)21-33(2,3)4)32-29-14-10-24(7-6-18-36)20-28(29)16-17-34-32;1-20-16-23(10-13-27(20)35-5)22-8-6-21(7-9-22)19-33(28(34)18-30(2,3)4)29-26-12-11-25(31)17-24(26)14-15-32-29/h6-17,19-20,36H,18,21-22H2,1-5H3;6-17H,18-19H2,1-5H3/b7-6-;.

What are the key properties of N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?

N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide has a molecular weight of 1040.16 g/mol, XLogP of 15.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 157335303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).