7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid

About 7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid

7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid (PubChem CID 68941954) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is 7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name	7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid
PubChem CID	68941954
Molecular Formula	C19H25N3O6
Molecular Weight	391.42 g/mol
Exact Mass	391.17
IUPAC Name	7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid
SMILES	CC1CCc2cc(NCCOCCN)cc3c(=O)c(C(=O)O)cn1c23.O=CO
InChI	InChI=1S/C18H23N3O4.CH2O2/c1-11-2-3-12-8-13(20-5-7-25-6-4-19)9-14-16(12)21(11)10-15(17(14)22)18(23)24;2-1-3/h8-11,20H,2-7,19H2,1H3,(H,23,24);1H,(H,2,3)
InChIKey	GZNRBBHTIJFVDD-UHFFFAOYSA-N
XLogP	1.29
TPSA	143.88 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.42
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid?

The IUPAC name of 7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid (CID 68941954) is 7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid.

What is the SMILES notation for 7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid?

The canonical SMILES for 7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid is CC1CCc2cc(NCCOCCN)cc3c(=O)c(C(=O)O)cn1c23.O=CO.

What is the InChIKey of 7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid?

The InChIKey is GZNRBBHTIJFVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4.CH2O2/c1-11-2-3-12-8-13(20-5-7-25-6-4-19)9-14-16(12)21(11)10-15(17(14)22)18(23)24;2-1-3/h8-11,20H,2-7,19H2,1H3,(H,23,24);1H,(H,2,3).

What are the key properties of 7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid?

7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid has a molecular weight of 391.42 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid is sourced from PubChem (CID 68941954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).