2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline

C30H36FN3O2 — CID 89335371

IUPAC2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline
SMILESC=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N3CCC[C@@H]3C)C2)c(F)c1
InChIInChI=1S/C30H36FN3O2/c1-21-5-3-13-33(21)25-12-14-32(19-25)30-10-7-24(18-29(30)31)34-15-11-23-17-26(8-9-28(23)22(34)2)36-20-27-6-4-16-35-27/h7-11,15,17-18,21,25,27H,2-6,12-14,16,19-20H2,1H3/t21-,25?,27+/m0/s1
InChIKeyUAZFBYYURVHLBN-LONJXPFUSA-N
MW489.64 g/mol
LogP5.91
Rot. Bonds6

About 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline

2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline (PubChem CID 89335371) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline
PubChem CID89335371
Molecular FormulaC30H36FN3O2
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC Name2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline
SMILESC=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N3CCC[C@@H]3C)C2)c(F)c1
InChIInChI=1S/C30H36FN3O2/c1-21-5-3-13-33(21)25-12-14-32(19-25)30-10-7-24(18-29(30)31)34-15-11-23-17-26(8-9-28(23)22(34)2)36-20-27-6-4-16-35-27/h7-11,15,17-18,21,25,27H,2-6,12-14,16,19-20H2,1H3/t21-,25?,27+/m0/s1
InChIKeyUAZFBYYURVHLBN-LONJXPFUSA-N
XLogP5.91
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline?
The IUPAC name of 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) is 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline.
What is the SMILES notation for 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline?
The canonical SMILES for 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline is C=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N3CCC[C@@H]3C)C2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline?
The InChIKey is UAZFBYYURVHLBN-LONJXPFUSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-21-5-3-13-33(21)25-12-14-32(19-25)30-10-7-24(18-29(30)31)34-15-11-23-17-26(8-9-28(23)22(34)2)36-20-27-6-4-16-35-27/h7-11,15,17-18,21,25,27H,2-6,12-14,16,19-20H2,1H3/t21-,25?,27+/m0/s1.
What are the key properties of 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline?
2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline has a molecular weight of 489.64 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinoline is sourced from PubChem (CID 89335371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).