N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid

C25H31N3O5 — CID 645470

IUPACN-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid
SMILESO=C(CN1CCc2ccccc2C1)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O.C2H2O4/c27-23(18-25-16-13-19-9-3-4-10-20(19)17-25)24-21-11-5-6-12-22(21)26-14-7-1-2-8-15-26;3-1(4)2(5)6/h3-6,9-12H,1-2,7-8,13-18H2,(H,24,27);(H,3,4)(H,5,6)
InChIKeyMWYYBQWXDRGRIO-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.22
Rot. Bonds4

About N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid

N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid (PubChem CID 645470) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid
PubChem CID645470
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC NameN-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid
SMILESO=C(CN1CCc2ccccc2C1)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O.C2H2O4/c27-23(18-25-16-13-19-9-3-4-10-20(19)17-25)24-21-11-5-6-12-22(21)26-14-7-1-2-8-15-26;3-1(4)2(5)6/h3-6,9-12H,1-2,7-8,13-18H2,(H,24,27);(H,3,4)(H,5,6)
InChIKeyMWYYBQWXDRGRIO-UHFFFAOYSA-N
XLogP3.22
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
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 N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid (CID 645470) is N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid is O=C(CN1CCc2ccccc2C1)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid?
The InChIKey is MWYYBQWXDRGRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.C2H2O4/c27-23(18-25-16-13-19-9-3-4-10-20(19)17-25)24-21-11-5-6-12-22(21)26-14-7-1-2-8-15-26;3-1(4)2(5)6/h3-6,9-12H,1-2,7-8,13-18H2,(H,24,27);(H,3,4)(H,5,6).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid?
N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid has a molecular weight of 453.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide;oxalic acid is sourced from PubChem (CID 645470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).