(2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol

C48H53N7O5 — CID 168818005

IUPAC(2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol
SMILESO[C@H](CNCCOCCOCCN1CCN(c2ccc(-c3cnc4c(-c5cccc6ncccc56)cnn4c3)cc2)CC1)COc1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C48H53N7O5/c56-41(36-60-43-10-4-9-42(31-43)59-26-18-37-7-2-1-3-8-37)33-49-20-27-57-29-30-58-28-25-53-21-23-54(24-22-53)40-16-14-38(15-17-40)39-32-51-48-46(34-52-55(48)35-39)44-11-5-13-47-45(44)12-6-19-50-47/h1-17,19,31-32,34-35,41,49,56H,18,20-30,33,36H2/t41-/m1/s1
InChIKeyBATAVMHFHVEKPK-VQJSHJPSSA-N
MW808.00 g/mol
LogP6.42
Rot. Bonds21

About (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol

(2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol (PubChem CID 168818005) has the molecular formula C48H53N7O5 and a molecular weight of 808.00 g/mol. Its IUPAC name is (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol
PubChem CID168818005
Molecular FormulaC48H53N7O5
Molecular Weight808.00 g/mol
Exact Mass807.41
IUPAC Name(2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol
SMILESO[C@H](CNCCOCCOCCN1CCN(c2ccc(-c3cnc4c(-c5cccc6ncccc56)cnn4c3)cc2)CC1)COc1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C48H53N7O5/c56-41(36-60-43-10-4-9-42(31-43)59-26-18-37-7-2-1-3-8-37)33-49-20-27-57-29-30-58-28-25-53-21-23-54(24-22-53)40-16-14-38(15-17-40)39-32-51-48-46(34-52-55(48)35-39)44-11-5-13-47-45(44)12-6-19-50-47/h1-17,19,31-32,34-35,41,49,56H,18,20-30,33,36H2/t41-/m1/s1
InChIKeyBATAVMHFHVEKPK-VQJSHJPSSA-N
XLogP6.42
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.00
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol?
The IUPAC name of (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol (CID 168818005) is (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol is O[C@H](CNCCOCCOCCN1CCN(c2ccc(-c3cnc4c(-c5cccc6ncccc56)cnn4c3)cc2)CC1)COc1cccc(OCCc2ccccc2)c1.
What is the InChIKey of (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol?
The InChIKey is BATAVMHFHVEKPK-VQJSHJPSSA-N. The full InChI is InChI=1S/C48H53N7O5/c56-41(36-60-43-10-4-9-42(31-43)59-26-18-37-7-2-1-3-8-37)33-49-20-27-57-29-30-58-28-25-53-21-23-54(24-22-53)40-16-14-38(15-17-40)39-32-51-48-46(34-52-55(48)35-39)44-11-5-13-47-45(44)12-6-19-50-47/h1-17,19,31-32,34-35,41,49,56H,18,20-30,33,36H2/t41-/m1/s1.
What are the key properties of (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol?
(2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol has a molecular weight of 808.00 g/mol, XLogP of 6.42, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(2-phenylethoxy)phenoxy]-3-[2-[2-[2-[4-[4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]propan-2-ol is sourced from PubChem (CID 168818005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).