(1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one

C22H34N2O — CID 142111929

IUPAC(1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)/C=C1\NC(C)(C)Cc2ccc(CNC)cc21
InChIInChI=1S/C22H34N2O/c1-6-8-9-17(7-2)21(25)13-20-19-12-16(15-23-5)10-11-18(19)14-22(3,4)24-20/h10-13,17,23-24H,6-9,14-15H2,1-5H3/b20-13-
InChIKeyKYDQLMZWSMODLZ-MOSHPQCFSA-N
MW342.53 g/mol
LogP4.46
Rot. Bonds8

About (1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one

(1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one (PubChem CID 142111929) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is (1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one.

Molecular Properties

Compound Name(1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one
PubChem CID142111929
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name(1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)/C=C1\NC(C)(C)Cc2ccc(CNC)cc21
InChIInChI=1S/C22H34N2O/c1-6-8-9-17(7-2)21(25)13-20-19-12-16(15-23-5)10-11-18(19)14-22(3,4)24-20/h10-13,17,23-24H,6-9,14-15H2,1-5H3/b20-13-
InChIKeyKYDQLMZWSMODLZ-MOSHPQCFSA-N
XLogP4.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one?
The IUPAC name of (1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one (CID 142111929) is (1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one.
What is the SMILES notation for (1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one?
The canonical SMILES for (1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one is CCCCC(CC)C(=O)/C=C1\NC(C)(C)Cc2ccc(CNC)cc21.
What is the InChIKey of (1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one?
The InChIKey is KYDQLMZWSMODLZ-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H34N2O/c1-6-8-9-17(7-2)21(25)13-20-19-12-16(15-23-5)10-11-18(19)14-22(3,4)24-20/h10-13,17,23-24H,6-9,14-15H2,1-5H3/b20-13-.
What are the key properties of (1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one?
(1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one has a molecular weight of 342.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one is sourced from PubChem (CID 142111929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).