4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one

C18H18BrN3O4S — CID 67242495

IUPAC4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(Br)c2c(S(=O)(=O)N3CCC(NCc4ccco4)C3)cccc12
InChIInChI=1S/C18H18BrN3O4S/c19-15-10-21-18(23)14-4-1-5-16(17(14)15)27(24,25)22-7-6-12(11-22)20-9-13-3-2-8-26-13/h1-5,8,10,12,20H,6-7,9,11H2,(H,21,23)
InChIKeyAZJNPMAJSJVJNL-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.44
Rot. Bonds5

About 4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one

4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one (PubChem CID 67242495) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
PubChem CID67242495
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(Br)c2c(S(=O)(=O)N3CCC(NCc4ccco4)C3)cccc12
InChIInChI=1S/C18H18BrN3O4S/c19-15-10-21-18(23)14-4-1-5-16(17(14)15)27(24,25)22-7-6-12(11-22)20-9-13-3-2-8-26-13/h1-5,8,10,12,20H,6-7,9,11H2,(H,21,23)
InChIKeyAZJNPMAJSJVJNL-UHFFFAOYSA-N
XLogP2.44
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243952
4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67242815
4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243195
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
CID 67242547
N-(furan-2-ylmethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 24732704
1-(cyclopropylmethyl)-N-(furan-2-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 115618478
1-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]propan-1-one
CID 115699429
N-(furan-2-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43754956
N-(furan-2-ylmethyl)-1-methylpiperidin-4-amine;oxalic acid
CID 17053047
N-(furan-2-ylmethyl)pyrrolidin-3-amine;dihydrochloride
CID 53350337
5-(furan-2-ylmethylamino)piperidin-2-one
CID 63378593
(3R)-1-(furan-2-ylmethyl)-N-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 52900244

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The IUPAC name of 4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one (CID 67242495) is 4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one is O=c1[nH]cc(Br)c2c(S(=O)(=O)N3CCC(NCc4ccco4)C3)cccc12.
What is the InChIKey of 4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The InChIKey is AZJNPMAJSJVJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c19-15-10-21-18(23)14-4-1-5-16(17(14)15)27(24,25)22-7-6-12(11-22)20-9-13-3-2-8-26-13/h1-5,8,10,12,20H,6-7,9,11H2,(H,21,23).
What are the key properties of 4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one has a molecular weight of 452.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one is sourced from PubChem (CID 67242495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).