(2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C24H32N2O — CID 22290553

IUPAC(2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCc1cc2c(cc1N)/C(=C/C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C24H32N2O/c1-14-4-18-13-23(2,3)26-21(19(18)8-20(14)25)9-22(27)24-10-15-5-16(11-24)7-17(6-15)12-24/h4,8-9,15-17,26H,5-7,10-13,25H2,1-3H3/b21-9-
InChIKeyWABHOLNPYUVCDD-NKVSQWTQSA-N
MW364.53 g/mol
LogP4.63
Rot. Bonds2

About (2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

(2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 22290553) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is (2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID22290553
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name(2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCc1cc2c(cc1N)/C(=C/C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C24H32N2O/c1-14-4-18-13-23(2,3)26-21(19(18)8-20(14)25)9-22(27)24-10-15-5-16(11-24)7-17(6-15)12-24/h4,8-9,15-17,26H,5-7,10-13,25H2,1-3H3/b21-9-
InChIKeyWABHOLNPYUVCDD-NKVSQWTQSA-N
XLogP4.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of (2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 22290553) is (2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for (2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is Cc1cc2c(cc1N)/C(=C/C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2.
What is the InChIKey of (2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is WABHOLNPYUVCDD-NKVSQWTQSA-N. The full InChI is InChI=1S/C24H32N2O/c1-14-4-18-13-23(2,3)26-21(19(18)8-20(14)25)9-22(27)24-10-15-5-16(11-24)7-17(6-15)12-24/h4,8-9,15-17,26H,5-7,10-13,25H2,1-3H3/b21-9-.
What are the key properties of (2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
(2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 364.53 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(1-adamantyl)-2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 22290553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).