4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide

C25H34N2O4 — CID 123466835

IUPAC4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide
SMILESCc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCCCCC3)cccc2n1.O=C=O
InChIInChI=1S/C24H34N2O2.CO2/c1-17-14-19(25)23-20(26-17)12-9-13-21(23)28-16-24(2,3)22(27)15-18-10-7-5-4-6-8-11-18;2-1-3/h9,12-14,18H,4-8,10-11,15-16H2,1-3H3,(H2,25,26);
InChIKeyCGEMOFATZILUJR-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.27
Rot. Bonds6

About 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide

4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide (PubChem CID 123466835) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide.

Molecular Properties

Compound Name4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide
PubChem CID123466835
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide
SMILESCc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCCCCC3)cccc2n1.O=C=O
InChIInChI=1S/C24H34N2O2.CO2/c1-17-14-19(25)23-20(26-17)12-9-13-21(23)28-16-24(2,3)22(27)15-18-10-7-5-4-6-8-11-18;2-1-3/h9,12-14,18H,4-8,10-11,15-16H2,1-3H3,(H2,25,26);
InChIKeyCGEMOFATZILUJR-UHFFFAOYSA-N
XLogP5.27
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide?
The IUPAC name of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide (CID 123466835) is 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide.
What is the SMILES notation for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide?
The canonical SMILES for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide is Cc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCCCCC3)cccc2n1.O=C=O.
What is the InChIKey of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide?
The InChIKey is CGEMOFATZILUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2.CO2/c1-17-14-19(25)23-20(26-17)12-9-13-21(23)28-16-24(2,3)22(27)15-18-10-7-5-4-6-8-11-18;2-1-3/h9,12-14,18H,4-8,10-11,15-16H2,1-3H3,(H2,25,26);.
What are the key properties of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide?
4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide has a molecular weight of 426.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cyclooctyl-3,3-dimethylbutan-2-one;carbon dioxide is sourced from PubChem (CID 123466835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).