1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one

C20H26N2O4 — CID 166411334

IUPAC1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCc3cc(OC)c(OC)cc3C2)C1
InChIInChI=1S/C20H26N2O4/c1-4-19(23)21-8-5-6-15(12-21)20(24)22-9-7-14-10-17(25-2)18(26-3)11-16(14)13-22/h4,10-11,15H,1,5-9,12-13H2,2-3H3
InChIKeyUCHPEOLUHSGFEQ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.01
Rot. Bonds4

About 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one

1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 166411334) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID166411334
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCc3cc(OC)c(OC)cc3C2)C1
InChIInChI=1S/C20H26N2O4/c1-4-19(23)21-8-5-6-15(12-21)20(24)22-9-7-14-10-17(25-2)18(26-3)11-16(14)13-22/h4,10-11,15H,1,5-9,12-13H2,2-3H3
InChIKeyUCHPEOLUHSGFEQ-UHFFFAOYSA-N
XLogP2.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 55605700
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640
1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411310
1-[3-(5,7-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411232
1-cyclopentyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 55359834
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119679753
(4R)-1-cyclopropyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 94018225
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride
CID 18520095
N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide
CID 143415628
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
CID 90514878
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 166411334) is 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CCc3cc(OC)c(OC)cc3C2)C1.
What is the InChIKey of 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UCHPEOLUHSGFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-19(23)21-8-5-6-15(12-21)20(24)22-9-7-14-10-17(25-2)18(26-3)11-16(14)13-22/h4,10-11,15H,1,5-9,12-13H2,2-3H3.
What are the key properties of 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one?
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 358.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166411334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).