3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid

C22H26N2O5S — CID 2903751

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid
SMILESO=C(C1CCN(Cc2cccs2)CC1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C20H24N2OS.C2H2O4/c23-20(22-12-9-16-4-1-2-5-18(16)14-22)17-7-10-21(11-8-17)15-19-6-3-13-24-19;3-1(4)2(5)6/h1-6,13,17H,7-12,14-15H2;(H,3,4)(H,5,6)
InChIKeyIIGJCPYKQIIRIN-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.70
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid

3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid (PubChem CID 2903751) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid
PubChem CID2903751
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid
SMILESO=C(C1CCN(Cc2cccs2)CC1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C20H24N2OS.C2H2O4/c23-20(22-12-9-16-4-1-2-5-18(16)14-22)17-7-10-21(11-8-17)15-19-6-3-13-24-19;3-1(4)2(5)6/h1-6,13,17H,7-12,14-15H2;(H,3,4)(H,5,6)
InChIKeyIIGJCPYKQIIRIN-UHFFFAOYSA-N
XLogP2.70
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid (CID 2903751) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid is O=C(C1CCN(Cc2cccs2)CC1)N1CCc2ccccc2C1.O=C(O)C(=O)O.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
The InChIKey is IIGJCPYKQIIRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.C2H2O4/c23-20(22-12-9-16-4-1-2-5-18(16)14-22)17-7-10-21(11-8-17)15-19-6-3-13-24-19;3-1(4)2(5)6/h1-6,13,17H,7-12,14-15H2;(H,3,4)(H,5,6).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid has a molecular weight of 430.53 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 2903751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).