N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C30H28F3N3O7 — CID 22048416

About N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 22048416) has the molecular formula C30H28F3N3O7 and a molecular weight of 599.56 g/mol. Its IUPAC name is N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22048416
• Molecular Formula: C30H28F3N3O7
• Molecular Weight: 599.56 g/mol
• Exact Mass: 599.19
• IUPAC Name: N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(CNC(=O)c3ccncc3)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H27N3O5.C2HF3O2/c1-17(2)36-21-7-5-6-19(12-21)27(32)26-23-14-25(35-4)24(34-3)13-22(23)20(15-30-26)16-31-28(33)18-8-10-29-11-9-18;3-2(4,5)1(6)7/h5-15,17H,16H2,1-4H3,(H,31,33);(H,6,7)
• InChIKey: GUZNLXIKGQJXAM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 136.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 22048416) is N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc2c(CNC(=O)c3ccncc3)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is GUZNLXIKGQJXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5.C2HF3O2/c1-17(2)36-21-7-5-6-19(12-21)27(32)26-23-14-25(35-4)24(34-3)13-22(23)20(15-30-26)16-31-28(33)18-8-10-29-11-9-18;3-2(4,5)1(6)7/h5-15,17H,16H2,1-4H3,(H,31,33);(H,6,7).

What are the key properties of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.56 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22048416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).