1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone

C18H20ClN3O3 — CID 58368665

IUPAC1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2c(C(C)=O)cc(Cl)c3cccnc23)CC1
InChIInChI=1S/C18H20ClN3O3/c1-12(23)14-10-15(19)13-4-3-5-20-17(13)18(14)22-8-6-21(7-9-22)16(24)11-25-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyAVJLDMQWSUUHFN-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.39
Rot. Bonds4

About 1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone

1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone (PubChem CID 58368665) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone
PubChem CID58368665
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2c(C(C)=O)cc(Cl)c3cccnc23)CC1
InChIInChI=1S/C18H20ClN3O3/c1-12(23)14-10-15(19)13-4-3-5-20-17(13)18(14)22-8-6-21(7-9-22)16(24)11-25-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyAVJLDMQWSUUHFN-UHFFFAOYSA-N
XLogP2.39
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone (CID 58368665) is 1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2c(C(C)=O)cc(Cl)c3cccnc23)CC1.
What is the InChIKey of 1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone?
The InChIKey is AVJLDMQWSUUHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12(23)14-10-15(19)13-4-3-5-20-17(13)18(14)22-8-6-21(7-9-22)16(24)11-25-2/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone?
1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone has a molecular weight of 361.83 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-acetyl-5-chloroquinolin-8-yl)piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 58368665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).