1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid

C27H34N2O6 — CID 18332998

IUPAC1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid
SMILESCOc1ccc2c(c1)CCC(CC(=O)N1CC(CN(C)C)Cc3ccccc31)C2.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O2.C2H2O4/c1-26(2)16-19-13-22-6-4-5-7-24(22)27(17-19)25(28)14-18-8-9-21-15-23(29-3)11-10-20(21)12-18;3-1(4)2(5)6/h4-7,10-11,15,18-19H,8-9,12-14,16-17H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVBUYHYLMYAWTHG-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.11
Rot. Bonds5

About 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid

1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid (PubChem CID 18332998) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid
PubChem CID18332998
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid
SMILESCOc1ccc2c(c1)CCC(CC(=O)N1CC(CN(C)C)Cc3ccccc31)C2.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O2.C2H2O4/c1-26(2)16-19-13-22-6-4-5-7-24(22)27(17-19)25(28)14-18-8-9-21-15-23(29-3)11-10-20(21)12-18;3-1(4)2(5)6/h4-7,10-11,15,18-19H,8-9,12-14,16-17H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVBUYHYLMYAWTHG-UHFFFAOYSA-N
XLogP3.11
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.11
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 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid (CID 18332998) is 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid is COc1ccc2c(c1)CCC(CC(=O)N1CC(CN(C)C)Cc3ccccc31)C2.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid?
The InChIKey is VBUYHYLMYAWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2.C2H2O4/c1-26(2)16-19-13-22-6-4-5-7-24(22)27(17-19)25(28)14-18-8-9-21-15-23(29-3)11-10-20(21)12-18;3-1(4)2(5)6/h4-7,10-11,15,18-19H,8-9,12-14,16-17H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid?
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid has a molecular weight of 482.58 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid is sourced from PubChem (CID 18332998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).