N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide

C22H24N4O — CID 25007986

IUPACN-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C22H24N4O/c1-16(27)24-19-7-5-17(6-8-19)14-26-12-10-20(15-26)25-22-4-2-3-18-13-23-11-9-21(18)22/h2-9,11,13,20,25H,10,12,14-15H2,1H3,(H,24,27)
InChIKeyYCCKDGUXWPCDCH-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.88
Rot. Bonds5

About N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide

N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide (PubChem CID 25007986) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide
PubChem CID25007986
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC NameN-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C22H24N4O/c1-16(27)24-19-7-5-17(6-8-19)14-26-12-10-20(15-26)25-22-4-2-3-18-13-23-11-9-21(18)22/h2-9,11,13,20,25H,10,12,14-15H2,1H3,(H,24,27)
InChIKeyYCCKDGUXWPCDCH-UHFFFAOYSA-N
XLogP3.88
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide (CID 25007986) is N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1.
What is the InChIKey of N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide?
The InChIKey is YCCKDGUXWPCDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-16(27)24-19-7-5-17(6-8-19)14-26-12-10-20(15-26)25-22-4-2-3-18-13-23-11-9-21(18)22/h2-9,11,13,20,25H,10,12,14-15H2,1H3,(H,24,27).
What are the key properties of N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide?
N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 360.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 25007986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).