2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide

C18H22N8O2 — CID 58204847

IUPAC2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N(C)CC(N)=O)cc1OCC2
InChIInChI=1S/C18H22N8O2/c1-11(2)26-18(21-10-22-26)13-8-25-4-5-28-14-6-16(24(3)9-15(19)27)20-7-12(14)17(25)23-13/h6-8,10-11H,4-5,9H2,1-3H3,(H2,19,27)
InChIKeyXDWOYXPZKCQIEF-UHFFFAOYSA-N
MW382.43 g/mol
LogP1.10
Rot. Bonds5

About 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide

2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide (PubChem CID 58204847) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide.

Molecular Properties

Compound Name2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide
PubChem CID58204847
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N(C)CC(N)=O)cc1OCC2
InChIInChI=1S/C18H22N8O2/c1-11(2)26-18(21-10-22-26)13-8-25-4-5-28-14-6-16(24(3)9-15(19)27)20-7-12(14)17(25)23-13/h6-8,10-11H,4-5,9H2,1-3H3,(H2,19,27)
InChIKeyXDWOYXPZKCQIEF-UHFFFAOYSA-N
XLogP1.10
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide?
The IUPAC name of 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide (CID 58204847) is 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide.
What is the SMILES notation for 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide?
The canonical SMILES for 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide is CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N(C)CC(N)=O)cc1OCC2.
What is the InChIKey of 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide?
The InChIKey is XDWOYXPZKCQIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-11(2)26-18(21-10-22-26)13-8-25-4-5-28-14-6-16(24(3)9-15(19)27)20-7-12(14)17(25)23-13/h6-8,10-11H,4-5,9H2,1-3H3,(H2,19,27).
What are the key properties of 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide?
2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide has a molecular weight of 382.43 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide is sourced from PubChem (CID 58204847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).