(2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride

C19H27ClN2O4 — CID 5389014

IUPAC(2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride
SMILESCOc1cc2c(cc1OC)/C(=C/C(=O)N1CCOCC1)NC(C)(C)C2.[Cl-].[H+]
InChIInChI=1S/C19H26N2O4.ClH/c1-19(2)12-13-9-16(23-3)17(24-4)10-14(13)15(20-19)11-18(22)21-5-7-25-8-6-21;/h9-11,20H,5-8,12H2,1-4H3;1H/b15-11-;
InChIKeyOHYTWHKEBYRPQT-PNCOJPCNSA-N
MW382.89 g/mol
LogP-1.06
Rot. Bonds3

About (2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride

(2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride (PubChem CID 5389014) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is (2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride.

Molecular Properties

Compound Name(2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride
PubChem CID5389014
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name(2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride
SMILESCOc1cc2c(cc1OC)/C(=C/C(=O)N1CCOCC1)NC(C)(C)C2.[Cl-].[H+]
InChIInChI=1S/C19H26N2O4.ClH/c1-19(2)12-13-9-16(23-3)17(24-4)10-14(13)15(20-19)11-18(22)21-5-7-25-8-6-21;/h9-11,20H,5-8,12H2,1-4H3;1H/b15-11-;
InChIKeyOHYTWHKEBYRPQT-PNCOJPCNSA-N
XLogP-1.06
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone
CID 3076876
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone
CID 823921
N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 23856499
2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride
CID 74895417
2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 23853064
1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214676
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
(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290838
4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile
CID 69213735
(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 (2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride?
The IUPAC name of (2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride (CID 5389014) is (2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride.
What is the SMILES notation for (2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride?
The canonical SMILES for (2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride is COc1cc2c(cc1OC)/C(=C/C(=O)N1CCOCC1)NC(C)(C)C2.[Cl-].[H+].
What is the InChIKey of (2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride?
The InChIKey is OHYTWHKEBYRPQT-PNCOJPCNSA-N. The full InChI is InChI=1S/C19H26N2O4.ClH/c1-19(2)12-13-9-16(23-3)17(24-4)10-14(13)15(20-19)11-18(22)21-5-7-25-8-6-21;/h9-11,20H,5-8,12H2,1-4H3;1H/b15-11-;.
What are the key properties of (2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride?
(2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride has a molecular weight of 382.89 g/mol, XLogP of -1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride is sourced from PubChem (CID 5389014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).