5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid

C21H19N3O4 — CID 67428256

IUPAC5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid
SMILESO=C(O)/C1=N\C=C/N=C/OC=CC=CC=Cc2ccccc2C=NCOC=C1
InChIInChI=1S/C21H19N3O4/c25-21(26)20-10-14-28-17-23-15-19-9-5-4-8-18(19)7-3-1-2-6-13-27-16-22-11-12-24-20/h1-16H,17H2,(H,25,26)/b2-1?,7-3?,12-11?,13-6?,14-10?,22-16+,23-15?,24-20-
InChIKeyDBPAARAESZAAHT-SDZVUHDGSA-N
MW377.40 g/mol
LogP3.73
Rot. Bonds1

About 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid

5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid (PubChem CID 67428256) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid.

Molecular Properties

Compound Name5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid
PubChem CID67428256
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid
SMILESO=C(O)/C1=N\C=C/N=C/OC=CC=CC=Cc2ccccc2C=NCOC=C1
InChIInChI=1S/C21H19N3O4/c25-21(26)20-10-14-28-17-23-15-19-9-5-4-8-18(19)7-3-1-2-6-13-27-16-22-11-12-24-20/h1-16H,17H2,(H,25,26)/b2-1?,7-3?,12-11?,13-6?,14-10?,22-16+,23-15?,24-20-
InChIKeyDBPAARAESZAAHT-SDZVUHDGSA-N
XLogP3.73
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid?
The IUPAC name of 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid (CID 67428256) is 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid.
What is the SMILES notation for 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid?
The canonical SMILES for 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid is O=C(O)/C1=N\C=C/N=C/OC=CC=CC=Cc2ccccc2C=NCOC=C1.
What is the InChIKey of 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid?
The InChIKey is DBPAARAESZAAHT-SDZVUHDGSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-21(26)20-10-14-28-17-23-15-19-9-5-4-8-18(19)7-3-1-2-6-13-27-16-22-11-12-24-20/h1-16H,17H2,(H,25,26)/b2-1?,7-3?,12-11?,13-6?,14-10?,22-16+,23-15?,24-20-.
What are the key properties of 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid?
5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-dioxa-3,9,12-triazabicyclo[19.4.0]pentacosa-1(25),2,6,8,10,12,15,17,19,21,23-undecaene-8-carboxylic acid is sourced from PubChem (CID 67428256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).