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

C23H26N4O — CID 58022467

IUPACN-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C23H26N4O/c1-17(28)25-13-18-4-2-5-19(12-18)15-27-11-9-21(16-27)26-23-7-3-6-20-14-24-10-8-22(20)23/h2-8,10,12,14,21,26H,9,11,13,15-16H2,1H3,(H,25,28)/t21-/m1/s1
InChIKeyYKOLBWPYTWEDOH-OAQYLSRUSA-N
MW374.49 g/mol
LogP3.56
Rot. Bonds6

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

N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide (PubChem CID 58022467) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
PubChem CID58022467
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC NameN-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C23H26N4O/c1-17(28)25-13-18-4-2-5-19(12-18)15-27-11-9-21(16-27)26-23-7-3-6-20-14-24-10-8-22(20)23/h2-8,10,12,14,21,26H,9,11,13,15-16H2,1H3,(H,25,28)/t21-/m1/s1
InChIKeyYKOLBWPYTWEDOH-OAQYLSRUSA-N
XLogP3.56
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
CID 68816511
2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
CID 44594369
2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid
CID 123215720
N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide
CID 58024882
2-[2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid
CID 90916425
2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid
CID 123634724

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide (CID 58022467) is N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide?
The InChIKey is YKOLBWPYTWEDOH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N4O/c1-17(28)25-13-18-4-2-5-19(12-18)15-27-11-9-21(16-27)26-23-7-3-6-20-14-24-10-8-22(20)23/h2-8,10,12,14,21,26H,9,11,13,15-16H2,1H3,(H,25,28)/t21-/m1/s1.
What are the key properties of N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide?
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide has a molecular weight of 374.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58022467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).