methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate

C21H22N2O3 — CID 3239514

IUPACmethyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C21H22N2O3/c1-12-15(11-22)18(13-5-7-14(8-6-13)20(25)26-4)19-16(23-12)9-21(2,3)10-17(19)24/h5-8,18,23H,9-10H2,1-4H3
InChIKeyUUCHSGMWXCSOKD-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.60
Rot. Bonds2

About methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate

methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate (PubChem CID 3239514) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate
PubChem CID3239514
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C21H22N2O3/c1-12-15(11-22)18(13-5-7-14(8-6-13)20(25)26-4)19-16(23-12)9-21(2,3)10-17(19)24/h5-8,18,23H,9-10H2,1-4H3
InChIKeyUUCHSGMWXCSOKD-UHFFFAOYSA-N
XLogP3.60
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate?
The IUPAC name of methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate (CID 3239514) is methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate?
The canonical SMILES for methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate is COC(=O)c1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate?
The InChIKey is UUCHSGMWXCSOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12-15(11-22)18(13-5-7-14(8-6-13)20(25)26-4)19-16(23-12)9-21(2,3)10-17(19)24/h5-8,18,23H,9-10H2,1-4H3.
What are the key properties of methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate?
methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate has a molecular weight of 350.42 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)benzoate is sourced from PubChem (CID 3239514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).