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

C28H32N2O5 — CID 123529075

IUPAC4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide
SMILESCOc1cccc2c1CCCC2CC(=O)C(C)(C)COc1cccc2nc(C)cc(N)c12.O=C=O
InChIInChI=1S/C27H32N2O3.CO2/c1-17-14-21(28)26-22(29-17)11-7-13-24(26)32-16-27(2,3)25(30)15-18-8-5-10-20-19(18)9-6-12-23(20)31-4;2-1-3/h6-7,9,11-14,18H,5,8,10,15-16H2,1-4H3,(H2,28,29);
InChIKeyXDCXWGAWIAIWRN-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.03
Rot. Bonds7

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

4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide (PubChem CID 123529075) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide.

Molecular Properties

Compound Name4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide
PubChem CID123529075
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide
SMILESCOc1cccc2c1CCCC2CC(=O)C(C)(C)COc1cccc2nc(C)cc(N)c12.O=C=O
InChIInChI=1S/C27H32N2O3.CO2/c1-17-14-21(28)26-22(29-17)11-7-13-24(26)32-16-27(2,3)25(30)15-18-8-5-10-20-19(18)9-6-12-23(20)31-4;2-1-3/h6-7,9,11-14,18H,5,8,10,15-16H2,1-4H3,(H2,28,29);
InChIKeyXDCXWGAWIAIWRN-UHFFFAOYSA-N
XLogP5.03
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide?
The IUPAC name of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide (CID 123529075) is 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide.
What is the SMILES notation for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide?
The canonical SMILES for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide is COc1cccc2c1CCCC2CC(=O)C(C)(C)COc1cccc2nc(C)cc(N)c12.O=C=O.
What is the InChIKey of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide?
The InChIKey is XDCXWGAWIAIWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3.CO2/c1-17-14-21(28)26-22(29-17)11-7-13-24(26)32-16-27(2,3)25(30)15-18-8-5-10-20-19(18)9-6-12-23(20)31-4;2-1-3/h6-7,9,11-14,18H,5,8,10,15-16H2,1-4H3,(H2,28,29);.
What are the key properties of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide?
4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide has a molecular weight of 476.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-dimethylbutan-2-one;carbon dioxide is sourced from PubChem (CID 123529075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).