tert-butyl 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-decaene-10-carboxylate

C23H19N3O2 — CID 122202526

IUPACtert-butyl 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-decaene-10-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2nc3cc4ccccc4cc3nc21
InChIInChI=1S/C23H19N3O2/c1-23(2,3)28-22(27)26-19-11-7-6-10-16(19)20-21(26)25-18-13-15-9-5-4-8-14(15)12-17(18)24-20/h4-13H,1-3H3
InChIKeyDKTLRBULLOAOLG-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.67
Rot. Bonds

About tert-butyl 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-decaene-10-carboxylate

tert-butyl 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-decaene-10-carboxylate (PubChem CID 122202526) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is tert-butyl 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-decaene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 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-decaene-10-carboxylate
PubChem CID122202526
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Nametert-butyl 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-decaene-10-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2nc3cc4ccccc4cc3nc21
InChIInChI=1S/C23H19N3O2/c1-23(2,3)28-22(27)26-19-11-7-6-10-16(19)20-21(26)25-18-13-15-9-5-4-8-14(15)12-17(18)24-20/h4-13H,1-3H3
InChIKeyDKTLRBULLOAOLG-UHFFFAOYSA-N
XLogP5.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 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-decaene-10-carboxylate 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 tert-butyl 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-decaene-10-carboxylate?
The IUPAC name of tert-butyl 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-decaene-10-carboxylate (CID 122202526) is tert-butyl 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-decaene-10-carboxylate.
What is the SMILES notation for tert-butyl 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-decaene-10-carboxylate?
The canonical SMILES for tert-butyl 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-decaene-10-carboxylate is CC(C)(C)OC(=O)n1c2ccccc2c2nc3cc4ccccc4cc3nc21.
What is the InChIKey of tert-butyl 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-decaene-10-carboxylate?
The InChIKey is DKTLRBULLOAOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-23(2,3)28-22(27)26-19-11-7-6-10-16(19)20-21(26)25-18-13-15-9-5-4-8-14(15)12-17(18)24-20/h4-13H,1-3H3.
What are the key properties of tert-butyl 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-decaene-10-carboxylate?
tert-butyl 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-decaene-10-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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-decaene-10-carboxylate is sourced from PubChem (CID 122202526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).