2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide

C20H24N6O3 — CID 95798033

IUPAC2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide
SMILESCCn1c2cc(C)oc2c2cnn(CC(=O)NCCCn3ccc(C)n3)c(=O)c21
InChIInChI=1S/C20H24N6O3/c1-4-25-16-10-14(3)29-19(16)15-11-22-26(20(28)18(15)25)12-17(27)21-7-5-8-24-9-6-13(2)23-24/h6,9-11H,4-5,7-8,12H2,1-3H3,(H,21,27)
InChIKeyGNJHXHUESBOCHM-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.98
Rot. Bonds7

About 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide

2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide (PubChem CID 95798033) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide
PubChem CID95798033
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide
SMILESCCn1c2cc(C)oc2c2cnn(CC(=O)NCCCn3ccc(C)n3)c(=O)c21
InChIInChI=1S/C20H24N6O3/c1-4-25-16-10-14(3)29-19(16)15-11-22-26(20(28)18(15)25)12-17(27)21-7-5-8-24-9-6-13(2)23-24/h6,9-11H,4-5,7-8,12H2,1-3H3,(H,21,27)
InChIKeyGNJHXHUESBOCHM-UHFFFAOYSA-N
XLogP1.98
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide (CID 95798033) is 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide is CCn1c2cc(C)oc2c2cnn(CC(=O)NCCCn3ccc(C)n3)c(=O)c21.
What is the InChIKey of 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide?
The InChIKey is GNJHXHUESBOCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-4-25-16-10-14(3)29-19(16)15-11-22-26(20(28)18(15)25)12-17(27)21-7-5-8-24-9-6-13(2)23-24/h6,9-11H,4-5,7-8,12H2,1-3H3,(H,21,27).
What are the key properties of 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide?
2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide has a molecular weight of 396.45 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 95798033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).