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

C28H30N2O5 — CID 2903769

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid
SMILESO=C(C1CCN(Cc2cccc3ccccc23)CC1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C26H28N2O.C2H2O4/c29-26(28-17-14-20-6-1-2-8-23(20)19-28)22-12-15-27(16-13-22)18-24-10-5-9-21-7-3-4-11-25(21)24;3-1(4)2(5)6/h1-11,22H,12-19H2;(H,3,4)(H,5,6)
InChIKeyNHMIZVOYWYNTTN-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.79
Rot. Bonds3

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

3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid (PubChem CID 2903769) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid
PubChem CID2903769
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid
SMILESO=C(C1CCN(Cc2cccc3ccccc23)CC1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C26H28N2O.C2H2O4/c29-26(28-17-14-20-6-1-2-8-23(20)19-28)22-12-15-27(16-13-22)18-24-10-5-9-21-7-3-4-11-25(21)24;3-1(4)2(5)6/h1-11,22H,12-19H2;(H,3,4)(H,5,6)
InChIKeyNHMIZVOYWYNTTN-UHFFFAOYSA-N
XLogP3.79
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid (CID 2903769) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid is O=C(C1CCN(Cc2cccc3ccccc23)CC1)N1CCc2ccccc2C1.O=C(O)C(=O)O.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
The InChIKey is NHMIZVOYWYNTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O.C2H2O4/c29-26(28-17-14-20-6-1-2-8-23(20)19-28)22-12-15-27(16-13-22)18-24-10-5-9-21-7-3-4-11-25(21)24;3-1(4)2(5)6/h1-11,22H,12-19H2;(H,3,4)(H,5,6).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid has a molecular weight of 474.56 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 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-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 2903769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).