1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one

C23H25N3O — CID 59159098

IUPAC1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C23H25N3O/c1-17(27)13-18-5-7-19(8-6-18)15-26-12-10-21(16-26)25-23-4-2-3-20-14-24-11-9-22(20)23/h2-9,11,14,21,25H,10,12-13,15-16H2,1H3
InChIKeyKZBFZVPALPFZQF-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.05
Rot. Bonds6

About 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one

1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one (PubChem CID 59159098) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
PubChem CID59159098
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C23H25N3O/c1-17(27)13-18-5-7-19(8-6-18)15-26-12-10-21(16-26)25-23-4-2-3-20-14-24-11-9-22(20)23/h2-9,11,14,21,25H,10,12-13,15-16H2,1H3
InChIKeyKZBFZVPALPFZQF-UHFFFAOYSA-N
XLogP4.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one with MolForge

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Related Compounds

N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 59799777
N-[1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 57479975
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
CID 21098440
2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
CID 44594369
N-[1-(pyrazin-2-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024836
N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide
CID 58024882

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one (CID 59159098) is 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one is CC(=O)Cc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1.
What is the InChIKey of 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one?
The InChIKey is KZBFZVPALPFZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-17(27)13-18-5-7-19(8-6-18)15-26-12-10-21(16-26)25-23-4-2-3-20-14-24-11-9-22(20)23/h2-9,11,14,21,25H,10,12-13,15-16H2,1H3.
What are the key properties of 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one?
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one has a molecular weight of 359.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 59159098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).