2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol

C28H34FN3O2 — CID 143525682

IUPAC2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol
SMILESC=C1c2ccc(OCC3CCCC3)cc2C=CN1c1ccc(N2CCC(NCCO)C2)c(F)c1
InChIInChI=1S/C28H34FN3O2/c1-20-26-8-7-25(34-19-21-4-2-3-5-21)16-22(26)10-14-32(20)24-6-9-28(27(29)17-24)31-13-11-23(18-31)30-12-15-33/h6-10,14,16-17,21,23,30,33H,1-5,11-13,15,18-19H2
InChIKeySXLFSSVSWRSUPS-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.02
Rot. Bonds8

About 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol

2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol (PubChem CID 143525682) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol
PubChem CID143525682
Molecular FormulaC28H34FN3O2
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC Name2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol
SMILESC=C1c2ccc(OCC3CCCC3)cc2C=CN1c1ccc(N2CCC(NCCO)C2)c(F)c1
InChIInChI=1S/C28H34FN3O2/c1-20-26-8-7-25(34-19-21-4-2-3-5-21)16-22(26)10-14-32(20)24-6-9-28(27(29)17-24)31-13-11-23(18-31)30-12-15-33/h6-10,14,16-17,21,23,30,33H,1-5,11-13,15,18-19H2
InChIKeySXLFSSVSWRSUPS-UHFFFAOYSA-N
XLogP5.02
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol with MolForge

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Related Compounds

2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 12070125
2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 23440825
1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine
CID 70811344
1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine
CID 88991255
N-cyclopentyl-1-[2-fluoro-4-[1-methylidene-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]pyrrolidin-3-amine
CID 88991282
1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-N-(3-methoxypropyl)pyrrolidin-3-amine
CID 89335370
2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline
CID 89335371
2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol
CID 89335372
1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine
CID 89335373
1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol
CID 89335389
7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane
CID 89335390
[(2S)-1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]pyrrolidin-2-yl]methanol
CID 89335466

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol?
The IUPAC name of 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol (CID 143525682) is 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol?
The canonical SMILES for 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol is C=C1c2ccc(OCC3CCCC3)cc2C=CN1c1ccc(N2CCC(NCCO)C2)c(F)c1.
What is the InChIKey of 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol?
The InChIKey is SXLFSSVSWRSUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O2/c1-20-26-8-7-25(34-19-21-4-2-3-5-21)16-22(26)10-14-32(20)24-6-9-28(27(29)17-24)31-13-11-23(18-31)30-12-15-33/h6-10,14,16-17,21,23,30,33H,1-5,11-13,15,18-19H2.
What are the key properties of 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol?
2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol has a molecular weight of 463.60 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol is sourced from PubChem (CID 143525682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).