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

C31H30F3N3O7 — CID 22048442

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

N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 22048442) has the molecular formula C31H30F3N3O7 and a molecular weight of 613.59 g/mol. Its IUPAC name is N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22048442
• Molecular Formula: C31H30F3N3O7
• Molecular Weight: 613.59 g/mol
• Exact Mass: 613.20
• IUPAC Name: N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(CNC(=O)Cc3cccnc3)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29N3O5.C2HF3O2/c1-18(2)37-22-9-5-8-20(12-22)29(34)28-24-14-26(36-4)25(35-3)13-23(24)21(17-32-28)16-31-27(33)11-19-7-6-10-30-15-19;3-2(4,5)1(6)7/h5-10,12-15,17-18H,11,16H2,1-4H3,(H,31,33);(H,6,7)
• InChIKey: UWSUMDYFMXZRHI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 136.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	5.16
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]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid (CID 22048442) is N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid is COc1cc2c(CNC(=O)Cc3cccnc3)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]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is UWSUMDYFMXZRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5.C2HF3O2/c1-18(2)37-22-9-5-8-20(12-22)29(34)28-24-14-26(36-4)25(35-3)13-23(24)21(17-32-28)16-31-27(33)11-19-7-6-10-30-15-19;3-2(4,5)1(6)7/h5-10,12-15,17-18H,11,16H2,1-4H3,(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]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?

N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 613.59 g/mol, XLogP of 5.16, 10 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]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22048442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).