8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one

C24H28ClN3O2 — CID 23330452

IUPAC8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one
SMILESCc1cc(=O)[nH]c2c(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cccc12
InChIInChI=1S/C24H28ClN3O2/c1-18-16-23(29)26-24-21(18)4-2-5-22(24)30-15-3-10-27-11-13-28(14-12-27)17-19-6-8-20(25)9-7-19/h2,4-9,16H,3,10-15,17H2,1H3,(H,26,29)
InChIKeyMTSQOMXVFBDGKC-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.08
Rot. Bonds7

About 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one

8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one (PubChem CID 23330452) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one
PubChem CID23330452
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one
SMILESCc1cc(=O)[nH]c2c(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cccc12
InChIInChI=1S/C24H28ClN3O2/c1-18-16-23(29)26-24-21(18)4-2-5-22(24)30-15-3-10-27-11-13-28(14-12-27)17-19-6-8-20(25)9-7-19/h2,4-9,16H,3,10-15,17H2,1H3,(H,26,29)
InChIKeyMTSQOMXVFBDGKC-UHFFFAOYSA-N
XLogP4.08
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.08
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 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one?
The IUPAC name of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one (CID 23330452) is 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one.
What is the SMILES notation for 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one?
The canonical SMILES for 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one is Cc1cc(=O)[nH]c2c(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cccc12.
What is the InChIKey of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one?
The InChIKey is MTSQOMXVFBDGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-18-16-23(29)26-24-21(18)4-2-5-22(24)30-15-3-10-27-11-13-28(14-12-27)17-19-6-8-20(25)9-7-19/h2,4-9,16H,3,10-15,17H2,1H3,(H,26,29).
What are the key properties of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one?
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one has a molecular weight of 425.96 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one is sourced from PubChem (CID 23330452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).