methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate

C30H33N3O4 — CID 58280061

IUPACmethyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate
SMILESCCc1ccc(-c2c(-c3ccccc3)oc3ncnc(O[C@@H]4CCCN(CCCC(=O)OC)C4)c23)cc1
InChIInChI=1S/C30H33N3O4/c1-3-21-13-15-22(16-14-21)26-27-29(31-20-32-30(27)37-28(26)23-9-5-4-6-10-23)36-24-11-7-17-33(19-24)18-8-12-25(34)35-2/h4-6,9-10,13-16,20,24H,3,7-8,11-12,17-19H2,1-2H3/t24-/m1/s1
InChIKeyAULIEQGSASQOOF-XMMPIXPASA-N
MW499.61 g/mol
LogP5.92
Rot. Bonds9

About methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate

methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate (PubChem CID 58280061) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate
PubChem CID58280061
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Namemethyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate
SMILESCCc1ccc(-c2c(-c3ccccc3)oc3ncnc(O[C@@H]4CCCN(CCCC(=O)OC)C4)c23)cc1
InChIInChI=1S/C30H33N3O4/c1-3-21-13-15-22(16-14-21)26-27-29(31-20-32-30(27)37-28(26)23-9-5-4-6-10-23)36-24-11-7-17-33(19-24)18-8-12-25(34)35-2/h4-6,9-10,13-16,20,24H,3,7-8,11-12,17-19H2,1-2H3/t24-/m1/s1
InChIKeyAULIEQGSASQOOF-XMMPIXPASA-N
XLogP5.92
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate?
The IUPAC name of methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate (CID 58280061) is methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate is CCc1ccc(-c2c(-c3ccccc3)oc3ncnc(O[C@@H]4CCCN(CCCC(=O)OC)C4)c23)cc1.
What is the InChIKey of methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate?
The InChIKey is AULIEQGSASQOOF-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33N3O4/c1-3-21-13-15-22(16-14-21)26-27-29(31-20-32-30(27)37-28(26)23-9-5-4-6-10-23)36-24-11-7-17-33(19-24)18-8-12-25(34)35-2/h4-6,9-10,13-16,20,24H,3,7-8,11-12,17-19H2,1-2H3/t24-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate?
methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate has a molecular weight of 499.61 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate is sourced from PubChem (CID 58280061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).