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

C20H29ClN2O3 — CID 74895417

IUPAC2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride
SMILESCOc1cc2c(cc1OC)C(=CC(=O)N1CCCCC1)[NH2+]C(C)(C)C2.[Cl-]
InChIInChI=1S/C20H28N2O3.ClH/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;1H
InChIKeyQVRHHLYUKWXKOU-UHFFFAOYSA-N
MW380.92 g/mol
LogP-1.04
Rot. Bonds3

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

2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride (PubChem CID 74895417) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride
PubChem CID74895417
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride
SMILESCOc1cc2c(cc1OC)C(=CC(=O)N1CCCCC1)[NH2+]C(C)(C)C2.[Cl-]
InChIInChI=1S/C20H28N2O3.ClH/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;1H
InChIKeyQVRHHLYUKWXKOU-UHFFFAOYSA-N
XLogP-1.04
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 5-1.04
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

2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone
CID 3076876
(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-1-ylidene)-1-morpholin-4-ylethanone
CID 657633
3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 75243230
2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone
CID 16639709
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214676
4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422331
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride?
The IUPAC name of 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride (CID 74895417) is 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride.
What is the SMILES notation for 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride?
The canonical SMILES for 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride is COc1cc2c(cc1OC)C(=CC(=O)N1CCCCC1)[NH2+]C(C)(C)C2.[Cl-].
What is the InChIKey of 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride?
The InChIKey is QVRHHLYUKWXKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.ClH/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;1H.
What are the key properties of 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride?
2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride has a molecular weight of 380.92 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-2-ium-1-ylidene)-1-piperidin-1-ylethanone chloride is sourced from PubChem (CID 74895417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).