N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H23F3N4O6S — CID 162058924

IUPACN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O4S.C2HF3O2/c1-29-19-12-14-7-9-23-20(22)17(14)11-15(19)13-25-10-8-18(21(25)26)24-30(27,28)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-7,9,11-12,18,24H,8,10,13H2,1H3,(H2,22,23);(H,6,7)/t18-;/m0./s1
InChIKeyYZOHHYHPGMFAAS-FERBBOLQSA-N
MW540.52 g/mol
LogP2.54
Rot. Bonds6

About N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 162058924) has the molecular formula C23H23F3N4O6S and a molecular weight of 540.52 g/mol. Its IUPAC name is N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID162058924
Molecular FormulaC23H23F3N4O6S
Molecular Weight540.52 g/mol
Exact Mass540.13
IUPAC NameN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O4S.C2HF3O2/c1-29-19-12-14-7-9-23-20(22)17(14)11-15(19)13-25-10-8-18(21(25)26)24-30(27,28)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-7,9,11-12,18,24H,8,10,13H2,1H3,(H2,22,23);(H,6,7)/t18-;/m0./s1
InChIKeyYZOHHYHPGMFAAS-FERBBOLQSA-N
XLogP2.54
TPSA151.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 162058924) is N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YZOHHYHPGMFAAS-FERBBOLQSA-N. The full InChI is InChI=1S/C21H22N4O4S.C2HF3O2/c1-29-19-12-14-7-9-23-20(22)17(14)11-15(19)13-25-10-8-18(21(25)26)24-30(27,28)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-7,9,11-12,18,24H,8,10,13H2,1H3,(H2,22,23);(H,6,7)/t18-;/m0./s1.
What are the key properties of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162058924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).