1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone

C23H27NO — CID 11174991

IUPAC1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone
SMILESCCc1cc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc2nc1C
InChIInChI=1S/C23H27NO/c1-3-18-9-20-10-19(4-5-21(20)24-14(18)2)22(25)23-11-15-6-16(12-23)8-17(7-15)13-23/h4-5,9-10,15-17H,3,6-8,11-13H2,1-2H3
InChIKeyBGUWZDWGJOBYAF-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.50
Rot. Bonds3

About 1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone

1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone (PubChem CID 11174991) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone
PubChem CID11174991
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone
SMILESCCc1cc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc2nc1C
InChIInChI=1S/C23H27NO/c1-3-18-9-20-10-19(4-5-21(20)24-14(18)2)22(25)23-11-15-6-16(12-23)8-17(7-15)13-23/h4-5,9-10,15-17H,3,6-8,11-13H2,1-2H3
InChIKeyBGUWZDWGJOBYAF-UHFFFAOYSA-N
XLogP5.50
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone?
The IUPAC name of 1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone (CID 11174991) is 1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone.
What is the SMILES notation for 1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone?
The canonical SMILES for 1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone is CCc1cc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc2nc1C.
What is the InChIKey of 1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone?
The InChIKey is BGUWZDWGJOBYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-3-18-9-20-10-19(4-5-21(20)24-14(18)2)22(25)23-11-15-6-16(12-23)8-17(7-15)13-23/h4-5,9-10,15-17H,3,6-8,11-13H2,1-2H3.
What are the key properties of 1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone?
1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone has a molecular weight of 333.48 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone is sourced from PubChem (CID 11174991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).