1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C20H24N6O2 — CID 159638663

IUPAC1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC(=O)c1cc(C)no1.C[C@H]1CCNC[C@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H17N5.C6H7NO2/c1-9-2-4-15-8-11(9)14-18-7-10-6-17-13-12(19(10)14)3-5-16-13;1-4-3-6(5(2)8)9-7-4/h3,5-7,9,11,15-16H,2,4,8H2,1H3;3H,1-2H3/t9-,11+;/m0./s1
InChIKeyMQBJBOQCHBWPLC-QLSWKGBWSA-N
MW380.45 g/mol
LogP3.11
Rot. Bonds2

About 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 159638663) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID159638663
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC(=O)c1cc(C)no1.C[C@H]1CCNC[C@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H17N5.C6H7NO2/c1-9-2-4-15-8-11(9)14-18-7-10-6-17-13-12(19(10)14)3-5-16-13;1-4-3-6(5(2)8)9-7-4/h3,5-7,9,11,15-16H,2,4,8H2,1H3;3H,1-2H3/t9-,11+;/m0./s1
InChIKeyMQBJBOQCHBWPLC-QLSWKGBWSA-N
XLogP3.11
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 159638663) is 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC(=O)c1cc(C)no1.C[C@H]1CCNC[C@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is MQBJBOQCHBWPLC-QLSWKGBWSA-N. The full InChI is InChI=1S/C14H17N5.C6H7NO2/c1-9-2-4-15-8-11(9)14-18-7-10-6-17-13-12(19(10)14)3-5-16-13;1-4-3-6(5(2)8)9-7-4/h3,5-7,9,11,15-16H,2,4,8H2,1H3;3H,1-2H3/t9-,11+;/m0./s1.
What are the key properties of 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 380.45 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 159638663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).