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

C27H32N2O2 — CID 58460395

IUPAC4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
SMILESCc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCc4c(C)cccc43)cccc2n1
InChIInChI=1S/C27H32N2O2/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/h5,7-8,11-14,19H,6,9-10,15-16H2,1-4H3,(H2,28,29)
InChIKeyJSHBSXWDKPKSPM-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.92
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

4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one (PubChem CID 58460395) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 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.

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
PubChem CID58460395
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
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
SMILESCc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCc4c(C)cccc43)cccc2n1
InChIInChI=1S/C27H32N2O2/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/h5,7-8,11-14,19H,6,9-10,15-16H2,1-4H3,(H2,28,29)
InChIKeyJSHBSXWDKPKSPM-UHFFFAOYSA-N
XLogP5.92
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
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 (CID 58460395) 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.
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?
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 is Cc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCc4c(C)cccc43)cccc2n1.
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?
The InChIKey is JSHBSXWDKPKSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/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/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?
4-(4-amino-2-methylquinolin-5-yl)oxy-3,3-dimethyl-1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one has a molecular weight of 416.57 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58460395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).