1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one

C18H26N2O3 — CID 111116480

IUPAC1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one
SMILESCCOc1ccc2c(c1)CN(CC(O)CN1CCCC1=O)CC2
InChIInChI=1S/C18H26N2O3/c1-2-23-17-6-5-14-7-9-19(11-15(14)10-17)12-16(21)13-20-8-3-4-18(20)22/h5-6,10,16,21H,2-4,7-9,11-13H2,1H3
InChIKeyNNJMAFVYGUENLG-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.43
Rot. Bonds6

About 1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one

1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one (PubChem CID 111116480) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one
PubChem CID111116480
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one
SMILESCCOc1ccc2c(c1)CN(CC(O)CN1CCCC1=O)CC2
InChIInChI=1S/C18H26N2O3/c1-2-23-17-6-5-14-7-9-19(11-15(14)10-17)12-16(21)13-20-8-3-4-18(20)22/h5-6,10,16,21H,2-4,7-9,11-13H2,1H3
InChIKeyNNJMAFVYGUENLG-UHFFFAOYSA-N
XLogP1.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol
CID 110909734
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
1-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]piperidin-2-one
CID 139437746
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
1-[2-hydroxy-3-(4-phenoxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 111116460
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784
1-[2-[1-(4-ethoxyphenyl)ethylamino]propyl]pyrrolidin-2-one
CID 60936415
1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine
CID 111056307
1-[3-(4-benzylidenepiperidin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 111799526
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]pyrrolidin-2-one
CID 82132664

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one (CID 111116480) is 1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one is CCOc1ccc2c(c1)CN(CC(O)CN1CCCC1=O)CC2.
What is the InChIKey of 1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one?
The InChIKey is NNJMAFVYGUENLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-23-17-6-5-14-7-9-19(11-15(14)10-17)12-16(21)13-20-8-3-4-18(20)22/h5-6,10,16,21H,2-4,7-9,11-13H2,1H3.
What are the key properties of 1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one?
1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one has a molecular weight of 318.42 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 111116480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).