7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione

C15H19N5O3 — CID 56683946

IUPAC7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione
SMILESCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)c2oc(C)nc12
InChIInChI=1S/C15H19N5O3/c1-5-6-7-16-12-10-11(23-8(2)17-10)9-13(18-12)19(3)15(22)20(4)14(9)21/h5-7H2,1-4H3,(H,16,18)
InChIKeyOWKGPHGNKLTTHB-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.29
Rot. Bonds4

About 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione

7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione (PubChem CID 56683946) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione.

Molecular Properties

Compound Name7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione
PubChem CID56683946
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione
SMILESCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)c2oc(C)nc12
InChIInChI=1S/C15H19N5O3/c1-5-6-7-16-12-10-11(23-8(2)17-10)9-13(18-12)19(3)15(22)20(4)14(9)21/h5-7H2,1-4H3,(H,16,18)
InChIKeyOWKGPHGNKLTTHB-UHFFFAOYSA-N
XLogP1.29
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione?
The IUPAC name of 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione (CID 56683946) is 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione.
What is the SMILES notation for 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione?
The canonical SMILES for 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione is CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)c2oc(C)nc12.
What is the InChIKey of 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione?
The InChIKey is OWKGPHGNKLTTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-5-6-7-16-12-10-11(23-8(2)17-10)9-13(18-12)19(3)15(22)20(4)14(9)21/h5-7H2,1-4H3,(H,16,18).
What are the key properties of 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione?
7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione has a molecular weight of 317.35 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butylamino)-4,10,12-trimethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-11,13-dione is sourced from PubChem (CID 56683946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).