1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid

C16H19N3O4 — CID 2831775

IUPAC1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid
SMILESCN1CCCCc2c1nc1ccccc1c2N.O=C(O)C(=O)O
InChIInChI=1S/C14H17N3.C2H2O4/c1-17-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(11)17;3-1(4)2(5)6/h2-3,6,8H,4-5,7,9H2,1H3,(H2,15,16);(H,3,4)(H,5,6)
InChIKeyNIJNXGODIJJMBQ-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.75
Rot. Bonds

About 1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid

1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid (PubChem CID 2831775) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid.

Molecular Properties

Compound Name1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid
PubChem CID2831775
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid
SMILESCN1CCCCc2c1nc1ccccc1c2N.O=C(O)C(=O)O
InChIInChI=1S/C14H17N3.C2H2O4/c1-17-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(11)17;3-1(4)2(5)6/h2-3,6,8H,4-5,7,9H2,1H3,(H2,15,16);(H,3,4)(H,5,6)
InChIKeyNIJNXGODIJJMBQ-UHFFFAOYSA-N
XLogP1.75
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.75
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 1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid?
The IUPAC name of 1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid (CID 2831775) is 1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid.
What is the SMILES notation for 1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid?
The canonical SMILES for 1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid is CN1CCCCc2c1nc1ccccc1c2N.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid?
The InChIKey is NIJNXGODIJJMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3.C2H2O4/c1-17-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(11)17;3-1(4)2(5)6/h2-3,6,8H,4-5,7,9H2,1H3,(H2,15,16);(H,3,4)(H,5,6).
What are the key properties of 1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid?
1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid has a molecular weight of 317.35 g/mol, XLogP of 1.75, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine;oxalic acid is sourced from PubChem (CID 2831775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).