16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

C20H19N3O5 — CID 19691058

IUPAC16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESCC1(CCCCC(=O)O)c2ccccc2-c2[nH]c(=O)c3nc(C(=O)O)cn3c21
InChIInChI=1S/C20H19N3O5/c1-20(9-5-4-8-14(24)25)12-7-3-2-6-11(12)15-16(20)23-10-13(19(27)28)21-17(23)18(26)22-15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,22,26)(H,24,25)(H,27,28)
InChIKeyQZARVXGDUOQXJD-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.65
Rot. Bonds6

About 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (PubChem CID 19691058) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
PubChem CID19691058
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESCC1(CCCCC(=O)O)c2ccccc2-c2[nH]c(=O)c3nc(C(=O)O)cn3c21
InChIInChI=1S/C20H19N3O5/c1-20(9-5-4-8-14(24)25)12-7-3-2-6-11(12)15-16(20)23-10-13(19(27)28)21-17(23)18(26)22-15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,22,26)(H,24,25)(H,27,28)
InChIKeyQZARVXGDUOQXJD-UHFFFAOYSA-N
XLogP2.65
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The IUPAC name of 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (CID 19691058) is 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.
What is the SMILES notation for 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The canonical SMILES for 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is CC1(CCCCC(=O)O)c2ccccc2-c2[nH]c(=O)c3nc(C(=O)O)cn3c21.
What is the InChIKey of 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The InChIKey is QZARVXGDUOQXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-20(9-5-4-8-14(24)25)12-7-3-2-6-11(12)15-16(20)23-10-13(19(27)28)21-17(23)18(26)22-15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,22,26)(H,24,25)(H,27,28).
What are the key properties of 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is sourced from PubChem (CID 19691058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).