isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone

C21H27N3O2 — CID 71852203

IUPACisoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone
SMILESO=C(c1nccc2ccccc12)N1CCC(OCCN2CCCCC2)C1
InChIInChI=1S/C21H27N3O2/c25-21(20-19-7-3-2-6-17(19)8-10-22-20)24-13-9-18(16-24)26-15-14-23-11-4-1-5-12-23/h2-3,6-8,10,18H,1,4-5,9,11-16H2
InChIKeyNFBAMBRWKUCCSF-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.95
Rot. Bonds5

About isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone

isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone (PubChem CID 71852203) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone
PubChem CID71852203
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nameisoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone
SMILESO=C(c1nccc2ccccc12)N1CCC(OCCN2CCCCC2)C1
InChIInChI=1S/C21H27N3O2/c25-21(20-19-7-3-2-6-17(19)8-10-22-20)24-13-9-18(16-24)26-15-14-23-11-4-1-5-12-23/h2-3,6-8,10,18H,1,4-5,9,11-16H2
InChIKeyNFBAMBRWKUCCSF-UHFFFAOYSA-N
XLogP2.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-indol-7-yl-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone
CID 97235875
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
3-[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626816
isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779
1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
CID 60602385
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 164633243
benzyl 3-(2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 67294156
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 97205943
isoquinolin-1-yl-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124951974
isoquinolin-1-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124970609

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone (CID 71852203) is isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone is O=C(c1nccc2ccccc12)N1CCC(OCCN2CCCCC2)C1.
What is the InChIKey of isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone?
The InChIKey is NFBAMBRWKUCCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(20-19-7-3-2-6-17(19)8-10-22-20)24-13-9-18(16-24)26-15-14-23-11-4-1-5-12-23/h2-3,6-8,10,18H,1,4-5,9,11-16H2.
What are the key properties of isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone?
isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71852203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).