2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate

C22H24N4O4 — CID 71238651

IUPAC2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)cn1
InChIInChI=1S/C22H24N4O4/c1-14(17-10-22(28)24-11-17)30-21-9-16(8-20-19(21)4-3-5-23-20)18-12-25-26(13-18)6-7-29-15(2)27/h3-5,8-9,12-14,17H,6-7,10-11H2,1-2H3,(H,24,28)/t14-,17-/m1/s1
InChIKeyJANHARLSHSZPFC-RHSMWYFYSA-N
MW408.46 g/mol
LogP2.56
Rot. Bonds7

About 2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate

2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate (PubChem CID 71238651) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate
PubChem CID71238651
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)cn1
InChIInChI=1S/C22H24N4O4/c1-14(17-10-22(28)24-11-17)30-21-9-16(8-20-19(21)4-3-5-23-20)18-12-25-26(13-18)6-7-29-15(2)27/h3-5,8-9,12-14,17H,6-7,10-11H2,1-2H3,(H,24,28)/t14-,17-/m1/s1
InChIKeyJANHARLSHSZPFC-RHSMWYFYSA-N
XLogP2.56
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate (CID 71238651) is 2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate is CC(=O)OCCn1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)cn1.
What is the InChIKey of 2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate?
The InChIKey is JANHARLSHSZPFC-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14(17-10-22(28)24-11-17)30-21-9-16(8-20-19(21)4-3-5-23-20)18-12-25-26(13-18)6-7-29-15(2)27/h3-5,8-9,12-14,17H,6-7,10-11H2,1-2H3,(H,24,28)/t14-,17-/m1/s1.
What are the key properties of 2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate?
2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate has a molecular weight of 408.46 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]pyrazol-1-yl]ethyl acetate is sourced from PubChem (CID 71238651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).