(2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone

C27H42N2O2 — CID 142111964

About (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone

(2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 142111964) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

• Compound Name: (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
• PubChem CID: 142111964
• Molecular Formula: C27H42N2O2
• Molecular Weight: 426.65 g/mol
• Exact Mass: 426.32
• IUPAC Name: (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
• SMILES: CCC1CC(C)CC(CC)(C(=O)/C=C2\NC(C)(C)Cc3cc(OC)c(CNC)cc32)C1
• InChI: InChI=1S/C27H42N2O2/c1-8-19-10-18(3)14-27(9-2,15-19)25(30)13-23-22-11-21(17-28-6)24(31-7)12-20(22)16-26(4,5)29-23/h11-13,18-19,28-29H,8-10,14-17H2,1-7H3/b23-13-
• InChIKey: VLJIHHAJGXKNDJ-QRVIBDJDSA-N
• XLogP: 5.49
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

The IUPAC name of (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 142111964) is (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

What is the SMILES notation for (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

The canonical SMILES for (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone is CCC1CC(C)CC(CC)(C(=O)/C=C2\NC(C)(C)Cc3cc(OC)c(CNC)cc32)C1.

What is the InChIKey of (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

The InChIKey is VLJIHHAJGXKNDJ-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-8-19-10-18(3)14-27(9-2,15-19)25(30)13-23-22-11-21(17-28-6)24(31-7)12-20(22)16-26(4,5)29-23/h11-13,18-19,28-29H,8-10,14-17H2,1-7H3/b23-13-.

What are the key properties of (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

(2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 426.65 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-(1,3-diethyl-5-methylcyclohexyl)-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 142111964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).