1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone

C26H36N2O — CID 69209664

IUPAC1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCNCc1cc2c(cc1C)CC(C)(C)NC2=CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36N2O/c1-16-5-20-14-25(2,3)28-23(22(20)9-21(16)15-27-4)10-24(29)26-11-17-6-18(12-26)8-19(7-17)13-26/h5,9-10,17-19,27-28H,6-8,11-15H2,1-4H3
InChIKeyRRJLXTUCOHXQAP-UHFFFAOYSA-N
MW392.59 g/mol
LogP4.77
Rot. Bonds4

About 1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone

1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 69209664) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
PubChem CID69209664
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCNCc1cc2c(cc1C)CC(C)(C)NC2=CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36N2O/c1-16-5-20-14-25(2,3)28-23(22(20)9-21(16)15-27-4)10-24(29)26-11-17-6-18(12-26)8-19(7-17)13-26/h5,9-10,17-19,27-28H,6-8,11-15H2,1-4H3
InChIKeyRRJLXTUCOHXQAP-UHFFFAOYSA-N
XLogP4.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.77
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 1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 69209664) is 1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone is CNCc1cc2c(cc1C)CC(C)(C)NC2=CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The InChIKey is RRJLXTUCOHXQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O/c1-16-5-20-14-25(2,3)28-23(22(20)9-21(16)15-27-4)10-24(29)26-11-17-6-18(12-26)8-19(7-17)13-26/h5,9-10,17-19,27-28H,6-8,11-15H2,1-4H3.
What are the key properties of 1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 392.59 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 69209664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).