[(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

C30H36FN3O3 — CID 89335466

IUPAC[(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
SMILESC=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N3CCC[C@H]3CO)C2)c(F)c1
InChIInChI=1S/C30H36FN3O3/c1-21-28-8-7-26(37-20-27-5-3-15-36-27)16-22(28)10-14-33(21)23-6-9-30(29(31)17-23)32-13-11-24(18-32)34-12-2-4-25(34)19-35/h6-10,14,16-17,24-25,27,35H,1-5,11-13,15,18-20H2/t24?,25-,27+/m0/s1
InChIKeyWYEVMRWHOVWPDW-QUTOWVFMSA-N
MW505.63 g/mol
LogP4.88
Rot. Bonds7

About [(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

[(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 (PubChem CID 89335466) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89335466
Molecular FormulaC30H36FN3O3
Molecular Weight505.63 g/mol
Exact Mass505.27
IUPAC Name[(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
SMILESC=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N3CCC[C@H]3CO)C2)c(F)c1
InChIInChI=1S/C30H36FN3O3/c1-21-28-8-7-26(37-20-27-5-3-15-36-27)16-22(28)10-14-33(21)23-6-9-30(29(31)17-23)32-13-11-24(18-32)34-12-2-4-25(34)19-35/h6-10,14,16-17,24-25,27,35H,1-5,11-13,15,18-20H2/t24?,25-,27+/m0/s1
InChIKeyWYEVMRWHOVWPDW-QUTOWVFMSA-N
XLogP4.88
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.88
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N3CCC[C@H]3CO)C2)c(F)c1.
What is the InChIKey of [(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?
The InChIKey is WYEVMRWHOVWPDW-QUTOWVFMSA-N. The full InChI is InChI=1S/C30H36FN3O3/c1-21-28-8-7-26(37-20-27-5-3-15-36-27)16-22(28)10-14-33(21)23-6-9-30(29(31)17-23)32-13-11-24(18-32)34-12-2-4-25(34)19-35/h6-10,14,16-17,24-25,27,35H,1-5,11-13,15,18-20H2/t24?,25-,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 505.63 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89335466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).