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

C25H33ClN2O — CID 22290697

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

(2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 22290697) has the molecular formula C25H33ClN2O and a molecular weight of 413.01 g/mol. Its IUPAC name is (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

• Compound Name: (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
• PubChem CID: 22290697
• Molecular Formula: C25H33ClN2O
• Molecular Weight: 413.01 g/mol
• Exact Mass: 412.23
• IUPAC Name: (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
• SMILES: CNCc1cc2c(cc1Cl)CC(C)(C)N/C2=C/C(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C25H33ClN2O/c1-24(2)13-18-8-21(26)19(14-27-3)7-20(18)22(28-24)9-23(29)25-10-15-4-16(11-25)6-17(5-15)12-25/h7-9,15-17,27-28H,4-6,10-14H2,1-3H3/b22-9+
• InChIKey: KGDPHLHBJNTYIJ-LSFURLLWSA-N
• XLogP: 5.11
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.01
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

The IUPAC name of (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 22290697) is (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

What is the SMILES notation for (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

The canonical SMILES for (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone is CNCc1cc2c(cc1Cl)CC(C)(C)N/C2=C/C(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

The InChIKey is KGDPHLHBJNTYIJ-LSFURLLWSA-N. The full InChI is InChI=1S/C25H33ClN2O/c1-24(2)13-18-8-21(26)19(14-27-3)7-20(18)22(28-24)9-23(29)25-10-15-4-16(11-25)6-17(5-15)12-25/h7-9,15-17,27-28H,4-6,10-14H2,1-3H3/b22-9+.

What are the key properties of (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

(2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 413.01 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 22290697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).