but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C18H26N4O2 — CID 177152220

IUPACbut-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCC.CC#CC.CNc1cn2c(=O)c3c(nc2c(C)n1)COCC3
InChIInChI=1S/C12H14N4O2.C4H6.C2H6/c1-7-11-15-9-6-18-4-3-8(9)12(17)16(11)5-10(13-2)14-7;1-3-4-2;1-2/h5,13H,3-4,6H2,1-2H3;1-2H3;1-2H3
InChIKeyHLCDDUQMMDMLKF-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.57
Rot. Bonds1

About but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 177152220) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Namebut-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID177152220
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Namebut-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCC.CC#CC.CNc1cn2c(=O)c3c(nc2c(C)n1)COCC3
InChIInChI=1S/C12H14N4O2.C4H6.C2H6/c1-7-11-15-9-6-18-4-3-8(9)12(17)16(11)5-10(13-2)14-7;1-3-4-2;1-2/h5,13H,3-4,6H2,1-2H3;1-2H3;1-2H3
InChIKeyHLCDDUQMMDMLKF-UHFFFAOYSA-N
XLogP2.57
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Related Compounds

2-[3-(Methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136699506
11-Methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 177152221

Frequently Asked Questions

What is the IUPAC name of but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 177152220) is but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is CC.CC#CC.CNc1cn2c(=O)c3c(nc2c(C)n1)COCC3.
What is the InChIKey of but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is HLCDDUQMMDMLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2.C4H6.C2H6/c1-7-11-15-9-6-18-4-3-8(9)12(17)16(11)5-10(13-2)14-7;1-3-4-2;1-2/h5,13H,3-4,6H2,1-2H3;1-2H3;1-2H3.
What are the key properties of but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 330.43 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 177152220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).