N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C27H25F3N4O6S — CID 18176263

About N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 18176263) has the molecular formula C27H25F3N4O6S and a molecular weight of 590.58 g/mol. Its IUPAC name is N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18176263
• Molecular Formula: C27H25F3N4O6S
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.14
• IUPAC Name: N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H24N4O4S.C2HF3O2/c1-33-20-6-4-17-5-7-21(14-19(17)13-20)34(31,32)28-23-9-11-29(25(23)30)15-16-2-3-18-8-10-27-24(26)22(18)12-16;3-2(4,5)1(6)7/h2-8,10,12-14,23,28H,9,11,15H2,1H3,(H2,26,27);(H,6,7)
• InChIKey: XQYHQVFBDDWDCG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 151.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 18176263) is N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is XQYHQVFBDDWDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S.C2HF3O2/c1-33-20-6-4-17-5-7-21(14-19(17)13-20)34(31,32)28-23-9-11-29(25(23)30)15-16-2-3-18-8-10-27-24(26)22(18)12-16;3-2(4,5)1(6)7/h2-8,10,12-14,23,28H,9,11,15H2,1H3,(H2,26,27);(H,6,7).

What are the key properties of N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18176263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).