methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate

C22H23N3O2 — CID 71465019

IUPACmethyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H23N3O2/c1-27-22(26)17-5-2-4-16(12-17)14-25-11-9-19(15-25)24-21-7-3-6-18-13-23-10-8-20(18)21/h2-8,10,12-13,19,24H,9,11,14-15H2,1H3
InChIKeyQRDVVYSCGIOWIZ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.71
Rot. Bonds5

About methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate

methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 71465019) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
PubChem CID71465019
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Namemethyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H23N3O2/c1-27-22(26)17-5-2-4-16(12-17)14-25-11-9-19(15-25)24-21-7-3-6-18-13-23-10-8-20(18)21/h2-8,10,12-13,19,24H,9,11,14-15H2,1H3
InChIKeyQRDVVYSCGIOWIZ-UHFFFAOYSA-N
XLogP3.71
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

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-(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
methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 158081850
N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 90152292
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
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
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 methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate (CID 71465019) is methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is QRDVVYSCGIOWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-27-22(26)17-5-2-4-16(12-17)14-25-11-9-19(15-25)24-21-7-3-6-18-13-23-10-8-20(18)21/h2-8,10,12-13,19,24H,9,11,14-15H2,1H3.
What are the key properties of methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate?
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 361.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 71465019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).