6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one

C26H33N3O — CID 46950100

IUPAC6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one
SMILESCC1CCN(c2ccc(NCc3cc4cc(C(C)(C)C)ccc4[nH]c3=O)cc2)CC1
InChIInChI=1S/C26H33N3O/c1-18-11-13-29(14-12-18)23-8-6-22(7-9-23)27-17-20-15-19-16-21(26(2,3)4)5-10-24(19)28-25(20)30/h5-10,15-16,18,27H,11-14,17H2,1-4H3,(H,28,30)
InChIKeyPDJCLORSCKHPAL-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.67
Rot. Bonds4

About 6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one

6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one (PubChem CID 46950100) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one
PubChem CID46950100
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one
SMILESCC1CCN(c2ccc(NCc3cc4cc(C(C)(C)C)ccc4[nH]c3=O)cc2)CC1
InChIInChI=1S/C26H33N3O/c1-18-11-13-29(14-12-18)23-8-6-22(7-9-23)27-17-20-15-19-16-21(26(2,3)4)5-10-24(19)28-25(20)30/h5-10,15-16,18,27H,11-14,17H2,1-4H3,(H,28,30)
InChIKeyPDJCLORSCKHPAL-UHFFFAOYSA-N
XLogP5.67
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.67
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 6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one (CID 46950100) is 6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one is CC1CCN(c2ccc(NCc3cc4cc(C(C)(C)C)ccc4[nH]c3=O)cc2)CC1.
What is the InChIKey of 6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one?
The InChIKey is PDJCLORSCKHPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-18-11-13-29(14-12-18)23-8-6-22(7-9-23)27-17-20-15-19-16-21(26(2,3)4)5-10-24(19)28-25(20)30/h5-10,15-16,18,27H,11-14,17H2,1-4H3,(H,28,30).
What are the key properties of 6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one?
6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one has a molecular weight of 403.57 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 46950100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).