2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C20H22N2O2S — CID 3502745

IUPAC2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCN1C(=O)c2ccccc2C(C(=O)N2CCCCC2)C1c1cccs1
InChIInChI=1S/C20H22N2O2S/c1-21-18(16-10-7-13-25-16)17(20(24)22-11-5-2-6-12-22)14-8-3-4-9-15(14)19(21)23/h3-4,7-10,13,17-18H,2,5-6,11-12H2,1H3
InChIKeyZUMVLQBETUTGHM-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.67
Rot. Bonds2

About 2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 3502745) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID3502745
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC Name2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCN1C(=O)c2ccccc2C(C(=O)N2CCCCC2)C1c1cccs1
InChIInChI=1S/C20H22N2O2S/c1-21-18(16-10-7-13-25-16)17(20(24)22-11-5-2-6-12-22)14-8-3-4-9-15(14)19(21)23/h3-4,7-10,13,17-18H,2,5-6,11-12H2,1H3
InChIKeyZUMVLQBETUTGHM-UHFFFAOYSA-N
XLogP3.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 3502745) is 2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is CN1C(=O)c2ccccc2C(C(=O)N2CCCCC2)C1c1cccs1.
What is the InChIKey of 2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZUMVLQBETUTGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-21-18(16-10-7-13-25-16)17(20(24)22-11-5-2-6-12-22)14-8-3-4-9-15(14)19(21)23/h3-4,7-10,13,17-18H,2,5-6,11-12H2,1H3.
What are the key properties of 2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 354.47 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(piperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3502745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).