2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid

C20H13N3O2 — CID 22562352

IUPAC2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc21
InChIInChI=1S/C20H13N3O2/c24-18(25)11-23-17-8-4-3-7-14(17)19-20(23)22-16-10-13-6-2-1-5-12(13)9-15(16)21-19/h1-10H,11H2,(H,24,25)
InChIKeyLPTDXRAUETULCU-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.98
Rot. Bonds2

About 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid

2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid (PubChem CID 22562352) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid.

Molecular Properties

Compound Name2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid
PubChem CID22562352
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc21
InChIInChI=1S/C20H13N3O2/c24-18(25)11-23-17-8-4-3-7-14(17)19-20(23)22-16-10-13-6-2-1-5-12(13)9-15(16)21-19/h1-10H,11H2,(H,24,25)
InChIKeyLPTDXRAUETULCU-UHFFFAOYSA-N
XLogP3.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic 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 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid?
The IUPAC name of 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid (CID 22562352) is 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid.
What is the SMILES notation for 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid?
The canonical SMILES for 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid is O=C(O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc21.
What is the InChIKey of 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid?
The InChIKey is LPTDXRAUETULCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c24-18(25)11-23-17-8-4-3-7-14(17)19-20(23)22-16-10-13-6-2-1-5-12(13)9-15(16)21-19/h1-10H,11H2,(H,24,25).
What are the key properties of 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid?
2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid has a molecular weight of 327.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetic acid is sourced from PubChem (CID 22562352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).