1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one

C25H29N3O4 — CID 143688057

IUPAC1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one
SMILESCCOCC(C)n1c(=O)c(CN2CCNC(=O)C2)cc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C25H29N3O4/c1-3-31-17-18(2)28-23-14-22(32-21-7-5-4-6-8-21)10-9-19(23)13-20(25(28)30)15-27-12-11-26-24(29)16-27/h4-10,13-14,18H,3,11-12,15-17H2,1-2H3,(H,26,29)
InChIKeyFJSIRRXYKVEOHR-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.32
Rot. Bonds8

About 1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one

1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one (PubChem CID 143688057) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one.

Molecular Properties

Compound Name1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one
PubChem CID143688057
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one
SMILESCCOCC(C)n1c(=O)c(CN2CCNC(=O)C2)cc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C25H29N3O4/c1-3-31-17-18(2)28-23-14-22(32-21-7-5-4-6-8-21)10-9-19(23)13-20(25(28)30)15-27-12-11-26-24(29)16-27/h4-10,13-14,18H,3,11-12,15-17H2,1-2H3,(H,26,29)
InChIKeyFJSIRRXYKVEOHR-UHFFFAOYSA-N
XLogP3.32
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one?
The IUPAC name of 1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one (CID 143688057) is 1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one.
What is the SMILES notation for 1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one?
The canonical SMILES for 1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one is CCOCC(C)n1c(=O)c(CN2CCNC(=O)C2)cc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of 1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one?
The InChIKey is FJSIRRXYKVEOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-31-17-18(2)28-23-14-22(32-21-7-5-4-6-8-21)10-9-19(23)13-20(25(28)30)15-27-12-11-26-24(29)16-27/h4-10,13-14,18H,3,11-12,15-17H2,1-2H3,(H,26,29).
What are the key properties of 1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one?
1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one has a molecular weight of 435.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxypropan-2-yl)-3-[(3-oxopiperazin-1-yl)methyl]-7-phenoxyquinolin-2-one is sourced from PubChem (CID 143688057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).