11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C17H24N4O2 — CID 152535437

IUPAC11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)[C@H](C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O
InChIInChI=1S/C17H24N4O2/c1-9(2)10(3)20-8-11-14(16(20)23)18-13-7-12(17(4,5)6)19-21(13)15(11)22/h7,9-10,19H,8H2,1-6H3/t10-/m0/s1
InChIKeyGQVWWVYPRKIUGI-JTQLQIEISA-N
MW316.41 g/mol
LogP2.32
Rot. Bonds2

About 11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 152535437) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID152535437
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)[C@H](C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O
InChIInChI=1S/C17H24N4O2/c1-9(2)10(3)20-8-11-14(16(20)23)18-13-7-12(17(4,5)6)19-21(13)15(11)22/h7,9-10,19H,8H2,1-6H3/t10-/m0/s1
InChIKeyGQVWWVYPRKIUGI-JTQLQIEISA-N
XLogP2.32
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 152535437) is 11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC(C)[C@H](C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O.
What is the InChIKey of 11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is GQVWWVYPRKIUGI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H24N4O2/c1-9(2)10(3)20-8-11-14(16(20)23)18-13-7-12(17(4,5)6)19-21(13)15(11)22/h7,9-10,19H,8H2,1-6H3/t10-/m0/s1.
What are the key properties of 11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 316.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5-[(2S)-3-methylbutan-2-yl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 152535437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).