5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

C14H17N3O — CID 70008594

IUPAC5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESCC(C)CC1=NC=C2C=CC(=O)NC3=C2N1CC3
InChIInChI=1S/C14H17N3O/c1-9(2)7-12-15-8-10-3-4-13(18)16-11-5-6-17(12)14(10)11/h3-4,8-9H,5-7H2,1-2H3,(H,16,18)
InChIKeyVEGGMEDUACDQGJ-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.93
Rot. Bonds2

About 5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (PubChem CID 70008594) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
PubChem CID70008594
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESCC(C)CC1=NC=C2C=CC(=O)NC3=C2N1CC3
InChIInChI=1S/C14H17N3O/c1-9(2)7-12-15-8-10-3-4-13(18)16-11-5-6-17(12)14(10)11/h3-4,8-9H,5-7H2,1-2H3,(H,16,18)
InChIKeyVEGGMEDUACDQGJ-UHFFFAOYSA-N
XLogP1.93
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The IUPAC name of 5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (CID 70008594) is 5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.
What is the SMILES notation for 5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The canonical SMILES for 5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is CC(C)CC1=NC=C2C=CC(=O)NC3=C2N1CC3.
What is the InChIKey of 5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The InChIKey is VEGGMEDUACDQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-9(2)7-12-15-8-10-3-4-13(18)16-11-5-6-17(12)14(10)11/h3-4,8-9H,5-7H2,1-2H3,(H,16,18).
What are the key properties of 5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one has a molecular weight of 243.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is sourced from PubChem (CID 70008594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).