2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid

C25H36N2O5 — CID 11948730

IUPAC2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid
SMILESO=C(CN(C1CCCCC1)C1CCCCC1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C23H34N2O.C2H2O4/c26-23(24-16-15-19-9-7-8-10-20(19)17-24)18-25(21-11-3-1-4-12-21)22-13-5-2-6-14-22;3-1(4)2(5)6/h7-10,21-22H,1-6,11-18H2;(H,3,4)(H,5,6)
InChIKeyDSNGHXIQBDBTPE-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.69
Rot. Bonds4

About 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid

2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid (PubChem CID 11948730) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid
PubChem CID11948730
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid
SMILESO=C(CN(C1CCCCC1)C1CCCCC1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C23H34N2O.C2H2O4/c26-23(24-16-15-19-9-7-8-10-20(19)17-24)18-25(21-11-3-1-4-12-21)22-13-5-2-6-14-22;3-1(4)2(5)6/h7-10,21-22H,1-6,11-18H2;(H,3,4)(H,5,6)
InChIKeyDSNGHXIQBDBTPE-UHFFFAOYSA-N
XLogP3.69
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone;oxalic acid
CID 16196329
2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid
CID 23724275
(1-benzylpiperidin-3-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone oxalate
CID 9551835
N-benzhydryl-2-(2-methylpiperidin-1-yl)acetamide;oxalic acid
CID 16189489
N-benzhydryl-2-(4-benzylpiperazin-1-yl)acetamide;oxalic acid
CID 16195274
1-Benzhydryl-4-benzylpiperazine;oxalic acid
CID 23724260
N-Allyl-2-(4-benzhydryl-piperazin-1-yl)-acetamide
CID 24747020
2-(1-cyclohexyl-3,4-dihydroisoquinolin-2(1H)-yl)-N-(cyclohexylmethyl)-2-oxoethanamine
CID 67538211
1-Benzyl-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 16189256
N-benzhydryl-2-(3,5-dimethylpiperidin-1-yl)acetamide;oxalic acid
CID 16189756
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone;oxalic acid
CID 16195935
1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
CID 583470

Frequently Asked Questions

What is the IUPAC name of 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid?
The IUPAC name of 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid (CID 11948730) is 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid.
What is the SMILES notation for 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid?
The canonical SMILES for 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid is O=C(CN(C1CCCCC1)C1CCCCC1)N1CCc2ccccc2C1.O=C(O)C(=O)O.
What is the InChIKey of 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid?
The InChIKey is DSNGHXIQBDBTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O.C2H2O4/c26-23(24-16-15-19-9-7-8-10-20(19)17-24)18-25(21-11-3-1-4-12-21)22-13-5-2-6-14-22;3-1(4)2(5)6/h7-10,21-22H,1-6,11-18H2;(H,3,4)(H,5,6).
What are the key properties of 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid?
2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid has a molecular weight of 444.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;oxalic acid is sourced from PubChem (CID 11948730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).