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

C27H31N3O3 — CID 123215720

IUPAC2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)O)CC1CCOc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C27H31N3O3/c1-27(26(31)32)15-21(27)10-13-33-23-6-2-4-19(14-23)17-30-12-9-22(18-30)29-25-7-3-5-20-16-28-11-8-24(20)25/h2-8,11,14,16,21-22,29H,9-10,12-13,15,17-18H2,1H3,(H,31,32)
InChIKeyNSWGBSVJOBBJJB-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.80
Rot. Bonds9

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

2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid (PubChem CID 123215720) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid
PubChem CID123215720
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)O)CC1CCOc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C27H31N3O3/c1-27(26(31)32)15-21(27)10-13-33-23-6-2-4-19(14-23)17-30-12-9-22(18-30)29-25-7-3-5-20-16-28-11-8-24(20)25/h2-8,11,14,16,21-22,29H,9-10,12-13,15,17-18H2,1H3,(H,31,32)
InChIKeyNSWGBSVJOBBJJB-UHFFFAOYSA-N
XLogP4.80
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid
CID 123634724
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
carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 159901273
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
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
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
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
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid (CID 123215720) is 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid is CC1(C(=O)O)CC1CCOc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid?
The InChIKey is NSWGBSVJOBBJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-27(26(31)32)15-21(27)10-13-33-23-6-2-4-19(14-23)17-30-12-9-22(18-30)29-25-7-3-5-20-16-28-11-8-24(20)25/h2-8,11,14,16,21-22,29H,9-10,12-13,15,17-18H2,1H3,(H,31,32).
What are the key properties of 2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid?
2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 4.80, 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]-1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 123215720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).