(2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C24H31NO2 — CID 22290800

IUPAC(2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCOc1ccc2c(c1)/C(=C\C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C24H31NO2/c1-23(2)14-18-4-5-19(27-3)9-20(18)21(25-23)10-22(26)24-11-15-6-16(12-24)8-17(7-15)13-24/h4-5,9-10,15-17,25H,6-8,11-14H2,1-3H3/b21-10+
InChIKeySFZFAWXBGVMWMS-UFFVCSGVSA-N
MW365.52 g/mol
LogP4.75
Rot. Bonds3

About (2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

(2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 22290800) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name(2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID22290800
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCOc1ccc2c(c1)/C(=C\C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C24H31NO2/c1-23(2)14-18-4-5-19(27-3)9-20(18)21(25-23)10-22(26)24-11-15-6-16(12-24)8-17(7-15)13-24/h4-5,9-10,15-17,25H,6-8,11-14H2,1-3H3/b21-10+
InChIKeySFZFAWXBGVMWMS-UFFVCSGVSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-(1-adamantyl)-2-(7-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290713
1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69210980
(2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290843
(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290838
1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214750
(2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290722
1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69215501
(2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290565
1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
CID 72628972
(2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 142111991
1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69213475
1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69215148

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of (2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 22290800) is (2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for (2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for (2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is COc1ccc2c(c1)/C(=C\C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2.
What is the InChIKey of (2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is SFZFAWXBGVMWMS-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H31NO2/c1-23(2)14-18-4-5-19(27-3)9-20(18)21(25-23)10-22(26)24-11-15-6-16(12-24)8-17(7-15)13-24/h4-5,9-10,15-17,25H,6-8,11-14H2,1-3H3/b21-10+.
What are the key properties of (2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
(2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 365.52 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 22290800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).