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

C17H22N4O2 — CID 142565050

IUPAC11-cyclohexyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)N1Cc2c(nc3cc(C4CCCCC4)[nH]n3c2=O)C1=O
InChIInChI=1S/C17H22N4O2/c1-10(2)20-9-12-15(17(20)23)18-14-8-13(19-21(14)16(12)22)11-6-4-3-5-7-11/h8,10-11,19H,3-7,9H2,1-2H3
InChIKeyRBSGMXCHOUQQAR-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.43
Rot. Bonds2

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

11-cyclohexyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 142565050) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 11-cyclohexyl-5-propan-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-cyclohexyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID142565050
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name11-cyclohexyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)N1Cc2c(nc3cc(C4CCCCC4)[nH]n3c2=O)C1=O
InChIInChI=1S/C17H22N4O2/c1-10(2)20-9-12-15(17(20)23)18-14-8-13(19-21(14)16(12)22)11-6-4-3-5-7-11/h8,10-11,19H,3-7,9H2,1-2H3
InChIKeyRBSGMXCHOUQQAR-UHFFFAOYSA-N
XLogP2.43
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-cyclohexyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-5-propan-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-cyclohexyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 142565050) is 11-cyclohexyl-5-propan-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-cyclohexyl-5-propan-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-cyclohexyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC(C)N1Cc2c(nc3cc(C4CCCCC4)[nH]n3c2=O)C1=O.
What is the InChIKey of 11-cyclohexyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is RBSGMXCHOUQQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-10(2)20-9-12-15(17(20)23)18-14-8-13(19-21(14)16(12)22)11-6-4-3-5-7-11/h8,10-11,19H,3-7,9H2,1-2H3.
What are the key properties of 11-cyclohexyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
11-cyclohexyl-5-propan-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 314.39 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexyl-5-propan-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 142565050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).