3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C15H18N4O2 — CID 45267454

IUPAC3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCCCn1c(=O)c2[nH]c3cnccc3c2n(CCC)c1=O
InChIInChI=1S/C15H18N4O2/c1-3-7-18-13-10-5-6-16-9-11(10)17-12(13)14(20)19(8-4-2)15(18)21/h5-6,9,17H,3-4,7-8H2,1-2H3
InChIKeyJVKLADVBMSHKIA-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.86
Rot. Bonds4

About 3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 45267454) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID45267454
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCCCn1c(=O)c2[nH]c3cnccc3c2n(CCC)c1=O
InChIInChI=1S/C15H18N4O2/c1-3-7-18-13-10-5-6-16-9-11(10)17-12(13)14(20)19(8-4-2)15(18)21/h5-6,9,17H,3-4,7-8H2,1-2H3
InChIKeyJVKLADVBMSHKIA-UHFFFAOYSA-N
XLogP1.86
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 45267454) is 3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is CCCn1c(=O)c2[nH]c3cnccc3c2n(CCC)c1=O.
What is the InChIKey of 3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is JVKLADVBMSHKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-3-7-18-13-10-5-6-16-9-11(10)17-12(13)14(20)19(8-4-2)15(18)21/h5-6,9,17H,3-4,7-8H2,1-2H3.
What are the key properties of 3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 286.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dipropyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 45267454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).