6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one

C25H30ClN3O2 — CID 56925754

IUPAC6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one
SMILESCCc1c(C)[nH]c2cc(OCCCN3CCN(c4ccccc4)CC3)c(Cl)cc2c1=O
InChIInChI=1S/C25H30ClN3O2/c1-3-20-18(2)27-23-17-24(22(26)16-21(23)25(20)30)31-15-7-10-28-11-13-29(14-12-28)19-8-5-4-6-9-19/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3,(H,27,30)
InChIKeyQUWHGIDKEIUCTM-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.64
Rot. Bonds7

About 6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one

6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one (PubChem CID 56925754) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one
PubChem CID56925754
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one
SMILESCCc1c(C)[nH]c2cc(OCCCN3CCN(c4ccccc4)CC3)c(Cl)cc2c1=O
InChIInChI=1S/C25H30ClN3O2/c1-3-20-18(2)27-23-17-24(22(26)16-21(23)25(20)30)31-15-7-10-28-11-13-29(14-12-28)19-8-5-4-6-9-19/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3,(H,27,30)
InChIKeyQUWHGIDKEIUCTM-UHFFFAOYSA-N
XLogP4.64
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one (CID 56925754) is 6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one is CCc1c(C)[nH]c2cc(OCCCN3CCN(c4ccccc4)CC3)c(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one?
The InChIKey is QUWHGIDKEIUCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-3-20-18(2)27-23-17-24(22(26)16-21(23)25(20)30)31-15-7-10-28-11-13-29(14-12-28)19-8-5-4-6-9-19/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3,(H,27,30).
What are the key properties of 6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one?
6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one has a molecular weight of 439.99 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-quinolin-4-one is sourced from PubChem (CID 56925754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).