6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C21H23N7O3 — CID 121164907

IUPAC6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOCCn1c(C(=O)N2CCC(n3nccn3)CC2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C21H23N7O3/c1-31-13-12-26-17(14-16-19(26)24-18-4-2-3-9-27(18)20(16)29)21(30)25-10-5-15(6-11-25)28-22-7-8-23-28/h2-4,7-9,14-15H,5-6,10-13H2,1H3
InChIKeyKAOKZIJEZLBTMP-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.36
Rot. Bonds5

About 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 121164907) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID121164907
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOCCn1c(C(=O)N2CCC(n3nccn3)CC2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C21H23N7O3/c1-31-13-12-26-17(14-16-19(26)24-18-4-2-3-9-27(18)20(16)29)21(30)25-10-5-15(6-11-25)28-22-7-8-23-28/h2-4,7-9,14-15H,5-6,10-13H2,1H3
InChIKeyKAOKZIJEZLBTMP-UHFFFAOYSA-N
XLogP1.36
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 121164907) is 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is COCCn1c(C(=O)N2CCC(n3nccn3)CC2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is KAOKZIJEZLBTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-31-13-12-26-17(14-16-19(26)24-18-4-2-3-9-27(18)20(16)29)21(30)25-10-5-15(6-11-25)28-22-7-8-23-28/h2-4,7-9,14-15H,5-6,10-13H2,1H3.
What are the key properties of 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 421.46 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 121164907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).