11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide

C21H20N8O2 — CID 164600650

IUPAC11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide
SMILESCc1cc2ncc3c(n2n1)C1(COC1)CC3C(=O)Nc1cnc(-n2nccn2)c(C)c1
InChIInChI=1S/C21H20N8O2/c1-12-5-14(8-23-19(12)29-24-3-4-25-29)26-20(30)15-7-21(10-31-11-21)18-16(15)9-22-17-6-13(2)27-28(17)18/h3-6,8-9,15H,7,10-11H2,1-2H3,(H,26,30)
InChIKeyVFFQDFYNHIUYRD-UHFFFAOYSA-N
MW416.45 g/mol
LogP1.72
Rot. Bonds3

About 11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide

11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide (PubChem CID 164600650) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide.

Molecular Properties

Compound Name11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide
PubChem CID164600650
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide
SMILESCc1cc2ncc3c(n2n1)C1(COC1)CC3C(=O)Nc1cnc(-n2nccn2)c(C)c1
InChIInChI=1S/C21H20N8O2/c1-12-5-14(8-23-19(12)29-24-3-4-25-29)26-20(30)15-7-21(10-31-11-21)18-16(15)9-22-17-6-13(2)27-28(17)18/h3-6,8-9,15H,7,10-11H2,1-2H3,(H,26,30)
InChIKeyVFFQDFYNHIUYRD-UHFFFAOYSA-N
XLogP1.72
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide?
The IUPAC name of 11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide (CID 164600650) is 11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide.
What is the SMILES notation for 11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide?
The canonical SMILES for 11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide is Cc1cc2ncc3c(n2n1)C1(COC1)CC3C(=O)Nc1cnc(-n2nccn2)c(C)c1.
What is the InChIKey of 11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide?
The InChIKey is VFFQDFYNHIUYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-12-5-14(8-23-19(12)29-24-3-4-25-29)26-20(30)15-7-21(10-31-11-21)18-16(15)9-22-17-6-13(2)27-28(17)18/h3-6,8-9,15H,7,10-11H2,1-2H3,(H,26,30).
What are the key properties of 11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide?
11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-N-[5-methyl-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,3'-oxetane]-5-carboxamide is sourced from PubChem (CID 164600650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).