methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate

C17H18ClN3O3 — CID 58368625

IUPACmethyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2c(C(C)=O)cc(Cl)c3cccnc23)CC1
InChIInChI=1S/C17H18ClN3O3/c1-11(22)13-10-14(18)12-4-3-5-19-15(12)16(13)20-6-8-21(9-7-20)17(23)24-2/h3-5,10H,6-9H2,1-2H3
InChIKeyJBDXIIOGGAPJFR-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.98
Rot. Bonds2

About methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate

methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate (PubChem CID 58368625) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate
PubChem CID58368625
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Namemethyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2c(C(C)=O)cc(Cl)c3cccnc23)CC1
InChIInChI=1S/C17H18ClN3O3/c1-11(22)13-10-14(18)12-4-3-5-19-15(12)16(13)20-6-8-21(9-7-20)17(23)24-2/h3-5,10H,6-9H2,1-2H3
InChIKeyJBDXIIOGGAPJFR-UHFFFAOYSA-N
XLogP2.98
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate (CID 58368625) is methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate is COC(=O)N1CCN(c2c(C(C)=O)cc(Cl)c3cccnc23)CC1.
What is the InChIKey of methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate?
The InChIKey is JBDXIIOGGAPJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-11(22)13-10-14(18)12-4-3-5-19-15(12)16(13)20-6-8-21(9-7-20)17(23)24-2/h3-5,10H,6-9H2,1-2H3.
What are the key properties of methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate?
methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-acetyl-5-chloroquinolin-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58368625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).