7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione

C13H18N4O3 — CID 134297883

IUPAC7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
SMILESCC(C)C1N2CCCCN2C(=O)c2c(O)c(=O)cnn21
InChIInChI=1S/C13H18N4O3/c1-8(2)12-15-5-3-4-6-16(15)13(20)10-11(19)9(18)7-14-17(10)12/h7-8,12,19H,3-6H2,1-2H3
InChIKeyCNSAHLMLOIKRLY-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.57
Rot. Bonds1

About 7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione

7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione (PubChem CID 134297883) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione.

Molecular Properties

Compound Name7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
PubChem CID134297883
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
SMILESCC(C)C1N2CCCCN2C(=O)c2c(O)c(=O)cnn21
InChIInChI=1S/C13H18N4O3/c1-8(2)12-15-5-3-4-6-16(15)13(20)10-11(19)9(18)7-14-17(10)12/h7-8,12,19H,3-6H2,1-2H3
InChIKeyCNSAHLMLOIKRLY-UHFFFAOYSA-N
XLogP0.57
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
The IUPAC name of 7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione (CID 134297883) is 7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione.
What is the SMILES notation for 7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
The canonical SMILES for 7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione is CC(C)C1N2CCCCN2C(=O)c2c(O)c(=O)cnn21.
What is the InChIKey of 7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
The InChIKey is CNSAHLMLOIKRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(2)12-15-5-3-4-6-16(15)13(20)10-11(19)9(18)7-14-17(10)12/h7-8,12,19H,3-6H2,1-2H3.
What are the key properties of 7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione has a molecular weight of 278.31 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-propan-2-yl-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione is sourced from PubChem (CID 134297883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).