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

C16H20N4O2 — CID 158816173

IUPAC11-tert-butyl-5-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(CC1CC1)C3=O
InChIInChI=1S/C16H20N4O2/c1-16(2,3)11-6-12-17-13-10(14(21)20(12)18-11)8-19(15(13)22)7-9-4-5-9/h6,9,18H,4-5,7-8H2,1-3H3
InChIKeyYOSHANBPDWDWQZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.69
Rot. Bonds2

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

11-tert-butyl-5-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 158816173) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 11-tert-butyl-5-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID158816173
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name11-tert-butyl-5-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(CC1CC1)C3=O
InChIInChI=1S/C16H20N4O2/c1-16(2,3)11-6-12-17-13-10(14(21)20(12)18-11)8-19(15(13)22)7-9-4-5-9/h6,9,18H,4-5,7-8H2,1-3H3
InChIKeyYOSHANBPDWDWQZ-UHFFFAOYSA-N
XLogP1.69
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.69
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 158816173) is 11-tert-butyl-5-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(CC1CC1)C3=O.
What is the InChIKey of 11-tert-butyl-5-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is YOSHANBPDWDWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-16(2,3)11-6-12-17-13-10(14(21)20(12)18-11)8-19(15(13)22)7-9-4-5-9/h6,9,18H,4-5,7-8H2,1-3H3.
What are the key properties of 11-tert-butyl-5-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
11-tert-butyl-5-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 300.36 g/mol, XLogP of 1.69, 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-(cyclopropylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 158816173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).