1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one

C20H31NO — CID 10733083

IUPAC1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one
SMILESCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCN2
InChIInChI=1S/C20H31NO/c1-7-8-9-17(22)14-12-15(19(2,3)4)18-16(13-14)20(5,6)10-11-21-18/h12-13,21H,7-11H2,1-6H3
InChIKeyBOGMVSVXDOKODC-UHFFFAOYSA-N
MW301.47 g/mol
LogP5.45
Rot. Bonds4

About 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one

1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one (PubChem CID 10733083) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one.

Molecular Properties

Compound Name1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one
PubChem CID10733083
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one
SMILESCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCN2
InChIInChI=1S/C20H31NO/c1-7-8-9-17(22)14-12-15(19(2,3)4)18-16(13-14)20(5,6)10-11-21-18/h12-13,21H,7-11H2,1-6H3
InChIKeyBOGMVSVXDOKODC-UHFFFAOYSA-N
XLogP5.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one 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 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one?
The IUPAC name of 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one (CID 10733083) is 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one.
What is the SMILES notation for 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one?
The canonical SMILES for 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one is CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCN2.
What is the InChIKey of 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one?
The InChIKey is BOGMVSVXDOKODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-7-8-9-17(22)14-12-15(19(2,3)4)18-16(13-14)20(5,6)10-11-21-18/h12-13,21H,7-11H2,1-6H3.
What are the key properties of 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one?
1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one has a molecular weight of 301.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)pentan-1-one is sourced from PubChem (CID 10733083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).