2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid

C18H24N4O4 — CID 46138133

IUPAC2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid
SMILESCCC(C)N1Cc2c(n(CC(=O)O)c3cc(C(C)(C)C)nn3c2=O)C1=O
InChIInChI=1S/C18H24N4O4/c1-6-10(2)20-8-11-15(17(20)26)21(9-14(23)24)13-7-12(18(3,4)5)19-22(13)16(11)25/h7,10H,6,8-9H2,1-5H3,(H,23,24)
InChIKeyBWTUHECOMUYWLO-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.63
Rot. Bonds4

About 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid

2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid (PubChem CID 46138133) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid.

Molecular Properties

Compound Name2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid
PubChem CID46138133
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid
SMILESCCC(C)N1Cc2c(n(CC(=O)O)c3cc(C(C)(C)C)nn3c2=O)C1=O
InChIInChI=1S/C18H24N4O4/c1-6-10(2)20-8-11-15(17(20)26)21(9-14(23)24)13-7-12(18(3,4)5)19-22(13)16(11)25/h7,10H,6,8-9H2,1-5H3,(H,23,24)
InChIKeyBWTUHECOMUYWLO-UHFFFAOYSA-N
XLogP1.63
TPSA96.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid?
The IUPAC name of 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid (CID 46138133) is 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid.
What is the SMILES notation for 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid?
The canonical SMILES for 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid is CCC(C)N1Cc2c(n(CC(=O)O)c3cc(C(C)(C)C)nn3c2=O)C1=O.
What is the InChIKey of 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid?
The InChIKey is BWTUHECOMUYWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-6-10(2)20-8-11-15(17(20)26)21(9-14(23)24)13-7-12(18(3,4)5)19-22(13)16(11)25/h7,10H,6,8-9H2,1-5H3,(H,23,24).
What are the key properties of 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid?
2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid has a molecular weight of 360.41 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butan-2-yl-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid is sourced from PubChem (CID 46138133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).