1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol

C31H38FN3O3 — CID 89335389

IUPAC1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol
SMILESC=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N3CCC(C)(O)CC3)C2)c(F)c1
InChIInChI=1S/C31H38FN3O3/c1-22-28-7-6-26(38-21-27-4-3-17-37-27)18-23(28)9-14-35(22)24-5-8-30(29(32)19-24)34-13-10-25(20-34)33-15-11-31(2,36)12-16-33/h5-9,14,18-19,25,27,36H,1,3-4,10-13,15-17,20-21H2,2H3/t25?,27-/m1/s1
InChIKeyYQAGKYAUIJWVEC-ZCJYOONXSA-N
MW519.66 g/mol
LogP5.27
Rot. Bonds6

About 1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol

1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol (PubChem CID 89335389) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is 1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol
PubChem CID89335389
Molecular FormulaC31H38FN3O3
Molecular Weight519.66 g/mol
Exact Mass519.29
IUPAC Name1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol
SMILESC=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N3CCC(C)(O)CC3)C2)c(F)c1
InChIInChI=1S/C31H38FN3O3/c1-22-28-7-6-26(38-21-27-4-3-17-37-27)18-23(28)9-14-35(22)24-5-8-30(29(32)19-24)34-13-10-25(20-34)33-15-11-31(2,36)12-16-33/h5-9,14,18-19,25,27,36H,1,3-4,10-13,15-17,20-21H2,2H3/t25?,27-/m1/s1
InChIKeyYQAGKYAUIJWVEC-ZCJYOONXSA-N
XLogP5.27
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 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) is 1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol is C=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N3CCC(C)(O)CC3)C2)c(F)c1.
What is the InChIKey of 1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol?
The InChIKey is YQAGKYAUIJWVEC-ZCJYOONXSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-22-28-7-6-26(38-21-27-4-3-17-37-27)18-23(28)9-14-35(22)24-5-8-30(29(32)19-24)34-13-10-25(20-34)33-15-11-31(2,36)12-16-33/h5-9,14,18-19,25,27,36H,1,3-4,10-13,15-17,20-21H2,2H3/t25?,27-/m1/s1.
What are the key properties of 1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol?
1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol has a molecular weight of 519.66 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 89335389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).