3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one

C27H32ClN5O3 — CID 56950822

IUPAC3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCCOc1ccccc1N1CCN(CC2CN(CCNc3ccnc4cc(Cl)ccc34)C(=O)O2)CC1
InChIInChI=1S/C27H32ClN5O3/c1-2-35-26-6-4-3-5-25(26)32-15-13-31(14-16-32)18-21-19-33(27(34)36-21)12-11-30-23-9-10-29-24-17-20(28)7-8-22(23)24/h3-10,17,21H,2,11-16,18-19H2,1H3,(H,29,30)
InChIKeyNGDSFCYEBQXSOV-UHFFFAOYSA-N
MW510.04 g/mol
LogP4.34
Rot. Bonds9

About 3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one

3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 56950822) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is 3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID56950822
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC Name3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCCOc1ccccc1N1CCN(CC2CN(CCNc3ccnc4cc(Cl)ccc34)C(=O)O2)CC1
InChIInChI=1S/C27H32ClN5O3/c1-2-35-26-6-4-3-5-25(26)32-15-13-31(14-16-32)18-21-19-33(27(34)36-21)12-11-30-23-9-10-29-24-17-20(28)7-8-22(23)24/h3-10,17,21H,2,11-16,18-19H2,1H3,(H,29,30)
InChIKeyNGDSFCYEBQXSOV-UHFFFAOYSA-N
XLogP4.34
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one (CID 56950822) is 3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one is CCOc1ccccc1N1CCN(CC2CN(CCNc3ccnc4cc(Cl)ccc34)C(=O)O2)CC1.
What is the InChIKey of 3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is NGDSFCYEBQXSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-2-35-26-6-4-3-5-25(26)32-15-13-31(14-16-32)18-21-19-33(27(34)36-21)12-11-30-23-9-10-29-24-17-20(28)7-8-22(23)24/h3-10,17,21H,2,11-16,18-19H2,1H3,(H,29,30).
What are the key properties of 3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one?
3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 510.04 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 56950822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).