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

C17H22N4O2 — CID 151850122

IUPAC5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)Cc1cc2nc3c(c(=O)n2[nH]1)CN(C1CCCC1)C3=O
InChIInChI=1S/C17H22N4O2/c1-10(2)7-11-8-14-18-15-13(16(22)21(14)19-11)9-20(17(15)23)12-5-3-4-6-12/h8,10,12,19H,3-7,9H2,1-2H3
InChIKeyVFHYRIBHDCZKTR-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.12
Rot. Bonds3

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

5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 151850122) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID151850122
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)Cc1cc2nc3c(c(=O)n2[nH]1)CN(C1CCCC1)C3=O
InChIInChI=1S/C17H22N4O2/c1-10(2)7-11-8-14-18-15-13(16(22)21(14)19-11)9-20(17(15)23)12-5-3-4-6-12/h8,10,12,19H,3-7,9H2,1-2H3
InChIKeyVFHYRIBHDCZKTR-UHFFFAOYSA-N
XLogP2.12
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 151850122) is 5-cyclopentyl-11-(2-methylpropyl)-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 5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC(C)Cc1cc2nc3c(c(=O)n2[nH]1)CN(C1CCCC1)C3=O.
What is the InChIKey of 5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is VFHYRIBHDCZKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-10(2)7-11-8-14-18-15-13(16(22)21(14)19-11)9-20(17(15)23)12-5-3-4-6-12/h8,10,12,19H,3-7,9H2,1-2H3.
What are the key properties of 5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 314.39 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-11-(2-methylpropyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 151850122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).