3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C25H31N3O — CID 46950123

IUPAC3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(CNc3ccc(N4CC(C)CC(C)C4)cc3)cc2c1
InChIInChI=1S/C25H31N3O/c1-16-10-19(4)24-20(11-16)12-21(25(29)27-24)13-26-22-5-7-23(8-6-22)28-14-17(2)9-18(3)15-28/h5-8,10-12,17-18,26H,9,13-15H2,1-4H3,(H,27,29)
InChIKeyJAKUALHFHAQFEJ-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.24
Rot. Bonds4

About 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 46950123) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID46950123
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(CNc3ccc(N4CC(C)CC(C)C4)cc3)cc2c1
InChIInChI=1S/C25H31N3O/c1-16-10-19(4)24-20(11-16)12-21(25(29)27-24)13-26-22-5-7-23(8-6-22)28-14-17(2)9-18(3)15-28/h5-8,10-12,17-18,26H,9,13-15H2,1-4H3,(H,27,29)
InChIKeyJAKUALHFHAQFEJ-UHFFFAOYSA-N
XLogP5.24
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 46950123) is 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(CNc3ccc(N4CC(C)CC(C)C4)cc3)cc2c1.
What is the InChIKey of 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is JAKUALHFHAQFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-16-10-19(4)24-20(11-16)12-21(25(29)27-24)13-26-22-5-7-23(8-6-22)28-14-17(2)9-18(3)15-28/h5-8,10-12,17-18,26H,9,13-15H2,1-4H3,(H,27,29).
What are the key properties of 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 389.54 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 46950123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).