cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one

C27H40N2O — CID 160516541

IUPACcyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one
SMILESC1CCCCC1.CC.CN(C)C.Cc1ccc(C2=NCC(=O)c3ccccc32)cc1
InChIInChI=1S/C16H13NO.C6H12.C3H9N.C2H6/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(18)10-17-16;1-2-4-6-5-3-1;1-4(2)3;1-2/h2-9H,10H2,1H3;1-6H2;1-3H3;1-2H3
InChIKeyQTSRIUZILFKVBY-UHFFFAOYSA-N
MW408.63 g/mol
LogP6.57
Rot. Bonds1

About cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one

cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one (PubChem CID 160516541) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one.

Molecular Properties

Compound Namecyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one
PubChem CID160516541
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Namecyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one
SMILESC1CCCCC1.CC.CN(C)C.Cc1ccc(C2=NCC(=O)c3ccccc32)cc1
InChIInChI=1S/C16H13NO.C6H12.C3H9N.C2H6/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(18)10-17-16;1-2-4-6-5-3-1;1-4(2)3;1-2/h2-9H,10H2,1H3;1-6H2;1-3H3;1-2H3
InChIKeyQTSRIUZILFKVBY-UHFFFAOYSA-N
XLogP6.57
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one?
The IUPAC name of cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one (CID 160516541) is cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one.
What is the SMILES notation for cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one?
The canonical SMILES for cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one is C1CCCCC1.CC.CN(C)C.Cc1ccc(C2=NCC(=O)c3ccccc32)cc1.
What is the InChIKey of cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one?
The InChIKey is QTSRIUZILFKVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO.C6H12.C3H9N.C2H6/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(18)10-17-16;1-2-4-6-5-3-1;1-4(2)3;1-2/h2-9H,10H2,1H3;1-6H2;1-3H3;1-2H3.
What are the key properties of cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one?
cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one has a molecular weight of 408.63 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;N,N-dimethylmethanamine;ethane;1-(4-methylphenyl)-3H-isoquinolin-4-one is sourced from PubChem (CID 160516541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).