4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C16H22N4O3 — CID 152759862

IUPAC4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)CN1CCCN2C(=O)c3cc(=O)c(C(N)=O)cn3CC12
InChIInChI=1S/C16H22N4O3/c1-10(2)7-18-4-3-5-20-14(18)9-19-8-11(15(17)22)13(21)6-12(19)16(20)23/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,17,22)
InChIKeyBESRGQZZUGJEDM-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.09
Rot. Bonds3

About 4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 152759862) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID152759862
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)CN1CCCN2C(=O)c3cc(=O)c(C(N)=O)cn3CC12
InChIInChI=1S/C16H22N4O3/c1-10(2)7-18-4-3-5-20-14(18)9-19-8-11(15(17)22)13(21)6-12(19)16(20)23/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,17,22)
InChIKeyBESRGQZZUGJEDM-UHFFFAOYSA-N
XLogP0.09
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of 4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 152759862) is 4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for 4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for 4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CC(C)CN1CCCN2C(=O)c3cc(=O)c(C(N)=O)cn3CC12.
What is the InChIKey of 4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is BESRGQZZUGJEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10(2)7-18-4-3-5-20-14(18)9-19-8-11(15(17)22)13(21)6-12(19)16(20)23/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,17,22).
What are the key properties of 4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 152759862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).