6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine

C26H29N3O — CID 53329537

IUPAC6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine
SMILESCc1cccc(C#CC(C)(C)C)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C26H29N3O/c1-18-6-5-7-19(10-11-26(2,3)4)24(18)20-8-9-22-21(16-20)17-23(25(27)28-22)29-12-14-30-15-13-29/h5-9,16-17H,12-15H2,1-4H3,(H2,27,28)
InChIKeyIXPPVHNRAJZXRJ-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.03
Rot. Bonds2

About 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine

6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine (PubChem CID 53329537) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine.

Molecular Properties

Compound Name6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine
PubChem CID53329537
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine
SMILESCc1cccc(C#CC(C)(C)C)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C26H29N3O/c1-18-6-5-7-19(10-11-26(2,3)4)24(18)20-8-9-22-21(16-20)17-23(25(27)28-22)29-12-14-30-15-13-29/h5-9,16-17H,12-15H2,1-4H3,(H2,27,28)
InChIKeyIXPPVHNRAJZXRJ-UHFFFAOYSA-N
XLogP5.03
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine 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 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine?
The IUPAC name of 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine (CID 53329537) is 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine.
What is the SMILES notation for 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine?
The canonical SMILES for 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine is Cc1cccc(C#CC(C)(C)C)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1.
What is the InChIKey of 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine?
The InChIKey is IXPPVHNRAJZXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-18-6-5-7-19(10-11-26(2,3)4)24(18)20-8-9-22-21(16-20)17-23(25(27)28-22)29-12-14-30-15-13-29/h5-9,16-17H,12-15H2,1-4H3,(H2,27,28).
What are the key properties of 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine?
6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine has a molecular weight of 399.54 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,3-dimethylbut-1-ynyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine is sourced from PubChem (CID 53329537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).