7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one

C23H28N4O — CID 95855619

IUPAC7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one
SMILESCc1ccc2cc(CNc3ccc(N4CCN(C)CC4)cc3)c(=O)[nH]c2c1C
InChIInChI=1S/C23H28N4O/c1-16-4-5-18-14-19(23(28)25-22(18)17(16)2)15-24-20-6-8-21(9-7-20)27-12-10-26(3)11-13-27/h4-9,14,24H,10-13,15H2,1-3H3,(H,25,28)
InChIKeyRXIDHIIIGHMQFR-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.51
Rot. Bonds4

About 7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one

7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one (PubChem CID 95855619) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one
PubChem CID95855619
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one
SMILESCc1ccc2cc(CNc3ccc(N4CCN(C)CC4)cc3)c(=O)[nH]c2c1C
InChIInChI=1S/C23H28N4O/c1-16-4-5-18-14-19(23(28)25-22(18)17(16)2)15-24-20-6-8-21(9-7-20)27-12-10-26(3)11-13-27/h4-9,14,24H,10-13,15H2,1-3H3,(H,25,28)
InChIKeyRXIDHIIIGHMQFR-UHFFFAOYSA-N
XLogP3.51
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one?
The IUPAC name of 7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one (CID 95855619) is 7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one is Cc1ccc2cc(CNc3ccc(N4CCN(C)CC4)cc3)c(=O)[nH]c2c1C.
What is the InChIKey of 7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one?
The InChIKey is RXIDHIIIGHMQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-16-4-5-18-14-19(23(28)25-22(18)17(16)2)15-24-20-6-8-21(9-7-20)27-12-10-26(3)11-13-27/h4-9,14,24H,10-13,15H2,1-3H3,(H,25,28).
What are the key properties of 7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one?
7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one has a molecular weight of 376.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 95855619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).