2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid

C29H29N3O3 — CID 123634724

IUPAC2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCOc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C29H29N3O3/c33-29(34)27-9-2-1-6-22(27)13-16-35-25-8-3-5-21(17-25)19-32-15-12-24(20-32)31-28-10-4-7-23-18-30-14-11-26(23)28/h1-11,14,17-18,24,31H,12-13,15-16,19-20H2,(H,33,34)
InChIKeyNAMDYWDLVDBDIR-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.24
Rot. Bonds9

About 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid

2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid (PubChem CID 123634724) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid
PubChem CID123634724
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCOc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C29H29N3O3/c33-29(34)27-9-2-1-6-22(27)13-16-35-25-8-3-5-21(17-25)19-32-15-12-24(20-32)31-28-10-4-7-23-18-30-14-11-26(23)28/h1-11,14,17-18,24,31H,12-13,15-16,19-20H2,(H,33,34)
InChIKeyNAMDYWDLVDBDIR-UHFFFAOYSA-N
XLogP5.24
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid with MolForge

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Related Compounds

2-[2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid
CID 90916425
2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 67280282
2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid
CID 123215720
carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 159901273
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
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
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
CID 44594369
1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
CID 68816511

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid?
The IUPAC name of 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid (CID 123634724) is 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid is O=C(O)c1ccccc1CCOc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid?
The InChIKey is NAMDYWDLVDBDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-29(34)27-9-2-1-6-22(27)13-16-35-25-8-3-5-21(17-25)19-32-15-12-24(20-32)31-28-10-4-7-23-18-30-14-11-26(23)28/h1-11,14,17-18,24,31H,12-13,15-16,19-20H2,(H,33,34).
What are the key properties of 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid?
2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid has a molecular weight of 467.57 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid is sourced from PubChem (CID 123634724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).