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

C25H34N2O — CID 69213475

IUPAC1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCc1cc2c(cc1CN)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C25H34N2O/c1-15-4-19-13-24(2,3)27-22(21(19)8-20(15)14-26)9-23(28)25-10-16-5-17(11-25)7-18(6-16)12-25/h4,8-9,16-18,27H,5-7,10-14,26H2,1-3H3
InChIKeyXOIKHEXBACWDIM-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.50
Rot. Bonds3

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

1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 69213475) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
PubChem CID69213475
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCc1cc2c(cc1CN)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C25H34N2O/c1-15-4-19-13-24(2,3)27-22(21(19)8-20(15)14-26)9-23(28)25-10-16-5-17(11-25)7-18(6-16)12-25/h4,8-9,16-18,27H,5-7,10-14,26H2,1-3H3
InChIKeyXOIKHEXBACWDIM-UHFFFAOYSA-N
XLogP4.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.50
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-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 69213475) is 1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone is Cc1cc2c(cc1CN)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The InChIKey is XOIKHEXBACWDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-15-4-19-13-24(2,3)27-22(21(19)8-20(15)14-26)9-23(28)25-10-16-5-17(11-25)7-18(6-16)12-25/h4,8-9,16-18,27H,5-7,10-14,26H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 378.56 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 69213475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).