2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide

C23H26N4O2 — CID 44594369

IUPAC2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
SMILESCc1ccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)cc1OCC(N)=O
InChIInChI=1S/C23H26N4O2/c1-16-5-6-17(11-22(16)29-15-23(24)28)13-27-10-8-19(14-27)26-21-4-2-3-18-12-25-9-7-20(18)21/h2-7,9,11-12,19,26H,8,10,13-15H2,1H3,(H2,24,28)/t19-/m1/s1
InChIKeyMJMFMTPGRGURGR-LJQANCHMSA-N
MW390.49 g/mol
LogP3.09
Rot. Bonds7

About 2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide

2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide (PubChem CID 44594369) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide.

Molecular Properties

Compound Name2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
PubChem CID44594369
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
SMILESCc1ccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)cc1OCC(N)=O
InChIInChI=1S/C23H26N4O2/c1-16-5-6-17(11-22(16)29-15-23(24)28)13-27-10-8-19(14-27)26-21-4-2-3-18-12-25-9-7-20(18)21/h2-7,9,11-12,19,26H,8,10,13-15H2,1H3,(H2,24,28)/t19-/m1/s1
InChIKeyMJMFMTPGRGURGR-LJQANCHMSA-N
XLogP3.09
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide
CID 58024882
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
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-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 90152292
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid
CID 123215720
1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
CID 68816511
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 2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide?
The IUPAC name of 2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide (CID 44594369) is 2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide.
What is the SMILES notation for 2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide?
The canonical SMILES for 2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide is Cc1ccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)cc1OCC(N)=O.
What is the InChIKey of 2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide?
The InChIKey is MJMFMTPGRGURGR-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-5-6-17(11-22(16)29-15-23(24)28)13-27-10-8-19(14-27)26-21-4-2-3-18-12-25-9-7-20(18)21/h2-7,9,11-12,19,26H,8,10,13-15H2,1H3,(H2,24,28)/t19-/m1/s1.
What are the key properties of 2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide?
2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide has a molecular weight of 390.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide is sourced from PubChem (CID 44594369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).