4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide

C28H32N2O4 — CID 123370998

IUPAC4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide
SMILESCc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCc4c(C)cccc43)cccc2n1.O=C=O
InChIInChI=1S/C27H32N2O2.CO2/c1-17-8-5-11-21-19(9-6-10-20(17)21)15-25(30)27(3,4)16-31-24-13-7-12-23-26(24)22(28)14-18(2)29-23;2-1-3/h5,7-8,11-14,19H,6,9-10,15-16H2,1-4H3,(H2,28,29);
InChIKeyHWUOKNSNTBQIOE-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.33
Rot. Bonds6

About 4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide

4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide (PubChem CID 123370998) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide.

Molecular Properties

Compound Name4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide
PubChem CID123370998
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide
SMILESCc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCc4c(C)cccc43)cccc2n1.O=C=O
InChIInChI=1S/C27H32N2O2.CO2/c1-17-8-5-11-21-19(9-6-10-20(17)21)15-25(30)27(3,4)16-31-24-13-7-12-23-26(24)22(28)14-18(2)29-23;2-1-3/h5,7-8,11-14,19H,6,9-10,15-16H2,1-4H3,(H2,28,29);
InChIKeyHWUOKNSNTBQIOE-UHFFFAOYSA-N
XLogP5.33
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.33
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-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide?
The IUPAC name of 4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide (CID 123370998) is 4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide.
What is the SMILES notation for 4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide?
The canonical SMILES for 4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide is Cc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCc4c(C)cccc43)cccc2n1.O=C=O.
What is the InChIKey of 4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide?
The InChIKey is HWUOKNSNTBQIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2.CO2/c1-17-8-5-11-21-19(9-6-10-20(17)21)15-25(30)27(3,4)16-31-24-13-7-12-23-26(24)22(28)14-18(2)29-23;2-1-3/h5,7-8,11-14,19H,6,9-10,15-16H2,1-4H3,(H2,28,29);.
What are the key properties of 4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide?
4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide has a molecular weight of 460.57 g/mol, XLogP of 5.33, 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-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one;carbon dioxide is sourced from PubChem (CID 123370998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).