4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C20H30N4O3 — CID 140685435

IUPAC4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)CC1CCN(CC(C)C)C2Cn3cc(C(N)=O)c(=O)cc3C(=O)N12
InChIInChI=1S/C20H30N4O3/c1-12(2)7-14-5-6-22(9-13(3)4)18-11-23-10-15(19(21)26)17(25)8-16(23)20(27)24(14)18/h8,10,12-14,18H,5-7,9,11H2,1-4H3,(H2,21,26)
InChIKeyHIJBNGMVFCPFJA-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.51
Rot. Bonds5

About 4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 140685435) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID140685435
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)CC1CCN(CC(C)C)C2Cn3cc(C(N)=O)c(=O)cc3C(=O)N12
InChIInChI=1S/C20H30N4O3/c1-12(2)7-14-5-6-22(9-13(3)4)18-11-23-10-15(19(21)26)17(25)8-16(23)20(27)24(14)18/h8,10,12-14,18H,5-7,9,11H2,1-4H3,(H2,21,26)
InChIKeyHIJBNGMVFCPFJA-UHFFFAOYSA-N
XLogP1.51
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of 4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 140685435) is 4,7-bis(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 4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for 4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CC(C)CC1CCN(CC(C)C)C2Cn3cc(C(N)=O)c(=O)cc3C(=O)N12.
What is the InChIKey of 4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is HIJBNGMVFCPFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-12(2)7-14-5-6-22(9-13(3)4)18-11-23-10-15(19(21)26)17(25)8-16(23)20(27)24(14)18/h8,10,12-14,18H,5-7,9,11H2,1-4H3,(H2,21,26).
What are the key properties of 4,7-bis(2-methylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
4,7-bis(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 374.49 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(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 140685435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).