2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone

C20H28N2O3 — CID 3076876

IUPAC2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone
SMILESCOc1cc2c(cc1OC)C(=CC(=O)N1CCCCC1)NC(C)(C)C2
InChIInChI=1S/C20H28N2O3/c1-20(2)13-14-10-17(24-3)18(25-4)11-15(14)16(21-20)12-19(23)22-8-6-5-7-9-22/h10-12,21H,5-9,13H2,1-4H3
InChIKeyMNMSLPUDLIADEO-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.98
Rot. Bonds3

About 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone

2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone (PubChem CID 3076876) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone
PubChem CID3076876
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone
SMILESCOc1cc2c(cc1OC)C(=CC(=O)N1CCCCC1)NC(C)(C)C2
InChIInChI=1S/C20H28N2O3/c1-20(2)13-14-10-17(24-3)18(25-4)11-15(14)16(21-20)12-19(23)22-8-6-5-7-9-22/h10-12,21H,5-9,13H2,1-4H3
InChIKeyMNMSLPUDLIADEO-UHFFFAOYSA-N
XLogP2.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone
CID 657633
(2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride
CID 5389014
2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride
CID 74895417
1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214676
N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 23856499
2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 23853064
1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214750
1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69210980
4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile
CID 69213735
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone
CID 823921
(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290838
(2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290691

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone (CID 3076876) is 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone is COc1cc2c(cc1OC)C(=CC(=O)N1CCCCC1)NC(C)(C)C2.
What is the InChIKey of 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone?
The InChIKey is MNMSLPUDLIADEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20(2)13-14-10-17(24-3)18(25-4)11-15(14)16(21-20)12-19(23)22-8-6-5-7-9-22/h10-12,21H,5-9,13H2,1-4H3.
What are the key properties of 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone?
2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone has a molecular weight of 344.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone is sourced from PubChem (CID 3076876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).