9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene

C21H19N3 — CID 137395932

IUPAC9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
SMILESCC(C)c1cccc2c1-c1ncccc1C1Nc3ccccc3N21
InChIInChI=1S/C21H19N3/c1-13(2)14-7-5-11-18-19(14)20-15(8-6-12-22-20)21-23-16-9-3-4-10-17(16)24(18)21/h3-13,21,23H,1-2H3
InChIKeyRCZYNGHJVFXRCZ-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.45
Rot. Bonds1

About 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene

9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene (PubChem CID 137395932) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
PubChem CID137395932
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
SMILESCC(C)c1cccc2c1-c1ncccc1C1Nc3ccccc3N21
InChIInChI=1S/C21H19N3/c1-13(2)14-7-5-11-18-19(14)20-15(8-6-12-22-20)21-23-16-9-3-4-10-17(16)24(18)21/h3-13,21,23H,1-2H3
InChIKeyRCZYNGHJVFXRCZ-UHFFFAOYSA-N
XLogP5.45
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene 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 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?
The IUPAC name of 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene (CID 137395932) is 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene.
What is the SMILES notation for 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?
The canonical SMILES for 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene is CC(C)c1cccc2c1-c1ncccc1C1Nc3ccccc3N21.
What is the InChIKey of 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?
The InChIKey is RCZYNGHJVFXRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c1-13(2)14-7-5-11-18-19(14)20-15(8-6-12-22-20)21-23-16-9-3-4-10-17(16)24(18)21/h3-13,21,23H,1-2H3.
What are the key properties of 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?
9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene has a molecular weight of 313.40 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 137395932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).