3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone

C21H26N2O4 — CID 131917103

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone
SMILESCC1=C(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)OCCO1
InChIInChI=1S/C21H26N2O4/c1-15-19(27-13-12-26-15)21(25)22-9-7-17(8-10-22)20(24)23-11-6-16-4-2-3-5-18(16)14-23/h2-5,17H,6-14H2,1H3
InChIKeyYMARMCHIBOJCEO-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.09
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone (PubChem CID 131917103) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone
PubChem CID131917103
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone
SMILESCC1=C(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)OCCO1
InChIInChI=1S/C21H26N2O4/c1-15-19(27-13-12-26-15)21(25)22-9-7-17(8-10-22)20(24)23-11-6-16-4-2-3-5-18(16)14-23/h2-5,17H,6-14H2,1H3
InChIKeyYMARMCHIBOJCEO-UHFFFAOYSA-N
XLogP2.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 38383791
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 113004619
oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162633951
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 34178153
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 171996071
3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
CID 46565869
(1-benzoylpiperidin-4-yl)-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110616130
3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperidin-4-yl]methanone
CID 46565851
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
CID 171998151

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone (CID 131917103) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone is CC1=C(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)OCCO1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone?
The InChIKey is YMARMCHIBOJCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15-19(27-13-12-26-15)21(25)22-9-7-17(8-10-22)20(24)23-11-6-16-4-2-3-5-18(16)14-23/h2-5,17H,6-14H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone has a molecular weight of 370.45 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 131917103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).