4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile

C22H23N3O2 — CID 118955721

IUPAC4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(C(C)(C)C)ccc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C22H23N3O2/c1-22(2,3)17-6-8-19-15(10-17)9-16(21(26)25-19)13-24-18-7-5-14(12-23)20(11-18)27-4/h5-11,24H,13H2,1-4H3,(H,25,26)
InChIKeyOEDVWCKFJJKSQV-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.32
Rot. Bonds4

About 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile

4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile (PubChem CID 118955721) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
PubChem CID118955721
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(C(C)(C)C)ccc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C22H23N3O2/c1-22(2,3)17-6-8-19-15(10-17)9-16(21(26)25-19)13-24-18-7-5-14(12-23)20(11-18)27-4/h5-11,24H,13H2,1-4H3,(H,25,26)
InChIKeyOEDVWCKFJJKSQV-UHFFFAOYSA-N
XLogP4.32
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile (CID 118955721) is 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile is COc1cc(NCc2cc3cc(C(C)(C)C)ccc3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
The InChIKey is OEDVWCKFJJKSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(2,3)17-6-8-19-15(10-17)9-16(21(26)25-19)13-24-18-7-5-14(12-23)20(11-18)27-4/h5-11,24H,13H2,1-4H3,(H,25,26).
What are the key properties of 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile has a molecular weight of 361.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 118955721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).