2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one

C31H38FN3O3 — CID 163668892

IUPAC2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
SMILESCCC1CCN(C2CCN(c3ccc(-n4ccc5cc(OCC6CCCO6)ccc5c4=O)cc3F)C2)CC1
InChIInChI=1S/C31H38FN3O3/c1-2-22-9-13-33(14-10-22)25-12-15-34(20-25)30-8-5-24(19-29(30)32)35-16-11-23-18-26(6-7-28(23)31(35)36)38-21-27-4-3-17-37-27/h5-8,11,16,18-19,22,25,27H,2-4,9-10,12-15,17,20-21H2,1H3
InChIKeyJAULFDSMIJRGBW-UHFFFAOYSA-N
MW519.66 g/mol
LogP5.39
Rot. Bonds7

About 2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one

2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one (PubChem CID 163668892) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is 2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
PubChem CID163668892
Molecular FormulaC31H38FN3O3
Molecular Weight519.66 g/mol
Exact Mass519.29
IUPAC Name2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
SMILESCCC1CCN(C2CCN(c3ccc(-n4ccc5cc(OCC6CCCO6)ccc5c4=O)cc3F)C2)CC1
InChIInChI=1S/C31H38FN3O3/c1-2-22-9-13-33(14-10-22)25-12-15-34(20-25)30-8-5-24(19-29(30)32)35-16-11-23-18-26(6-7-28(23)31(35)36)38-21-27-4-3-17-37-27/h5-8,11,16,18-19,22,25,27H,2-4,9-10,12-15,17,20-21H2,1H3
InChIKeyJAULFDSMIJRGBW-UHFFFAOYSA-N
XLogP5.39
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68993309
2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68992024
2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 76640844
2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one
CID 140534032
3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate
CID 68991878
6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one
CID 68991253
N-methyl-1-[1-[3-(oxolan-2-ylmethoxy)phenyl]pyrrolidin-3-yl]methanamine
CID 54792777
2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol
CID 89335372
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 55890047
4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide
CID 58866799
2-[(7-propan-2-ylnaphthalen-2-yl)oxymethyl]oxolane
CID 90144658
1-[2-fluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]piperazine
CID 65201976

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The IUPAC name of 2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one (CID 163668892) is 2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The canonical SMILES for 2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one is CCC1CCN(C2CCN(c3ccc(-n4ccc5cc(OCC6CCCO6)ccc5c4=O)cc3F)C2)CC1.
What is the InChIKey of 2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The InChIKey is JAULFDSMIJRGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-2-22-9-13-33(14-10-22)25-12-15-34(20-25)30-8-5-24(19-29(30)32)35-16-11-23-18-26(6-7-28(23)31(35)36)38-21-27-4-3-17-37-27/h5-8,11,16,18-19,22,25,27H,2-4,9-10,12-15,17,20-21H2,1H3.
What are the key properties of 2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one has a molecular weight of 519.66 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one is sourced from PubChem (CID 163668892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).