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

C21H24N2O2S — CID 15999006

IUPAC2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC1CCCCN1C(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1
InChIInChI=1S/C21H24N2O2S/c1-14-8-5-6-12-23(14)21(25)18-15-9-3-4-10-16(15)20(24)22(2)19(18)17-11-7-13-26-17/h3-4,7,9-11,13-14,18-19H,5-6,8,12H2,1-2H3
InChIKeyXSHDULJZIWOOBK-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.06
Rot. Bonds2

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

2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 15999006) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID15999006
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC1CCCCN1C(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1
InChIInChI=1S/C21H24N2O2S/c1-14-8-5-6-12-23(14)21(25)18-15-9-3-4-10-16(15)20(24)22(2)19(18)17-11-7-13-26-17/h3-4,7,9-11,13-14,18-19H,5-6,8,12H2,1-2H3
InChIKeyXSHDULJZIWOOBK-UHFFFAOYSA-N
XLogP4.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 15999006) is 2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is CC1CCCCN1C(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1.
What is the InChIKey of 2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is XSHDULJZIWOOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-8-5-6-12-23(14)21(25)18-15-9-3-4-10-16(15)20(24)22(2)19(18)17-11-7-13-26-17/h3-4,7,9-11,13-14,18-19H,5-6,8,12H2,1-2H3.
What are the key properties of 2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 368.50 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 15999006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).