(10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile

C15H15N5O2 — CID 171094990

IUPAC(10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile
SMILESCC#CC(=O)N1CCN2c3nc(C#N)c(N)cc3OC[C@@H]2C1
InChIInChI=1S/C15H15N5O2/c1-2-3-14(21)19-4-5-20-10(8-19)9-22-13-6-11(17)12(7-16)18-15(13)20/h6,10H,4-5,8-9,17H2,1H3/t10-/m0/s1
InChIKeyGUNDPQZZKBOTQX-JTQLQIEISA-N
MW297.32 g/mol
LogP-0.03
Rot. Bonds

About (10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile

(10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 171094990) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is (10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name(10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile
PubChem CID171094990
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name(10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile
SMILESCC#CC(=O)N1CCN2c3nc(C#N)c(N)cc3OC[C@@H]2C1
InChIInChI=1S/C15H15N5O2/c1-2-3-14(21)19-4-5-20-10(8-19)9-22-13-6-11(17)12(7-16)18-15(13)20/h6,10H,4-5,8-9,17H2,1H3/t10-/m0/s1
InChIKeyGUNDPQZZKBOTQX-JTQLQIEISA-N
XLogP-0.03
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of (10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile (CID 171094990) is (10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for (10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for (10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile is CC#CC(=O)N1CCN2c3nc(C#N)c(N)cc3OC[C@@H]2C1.
What is the InChIKey of (10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is GUNDPQZZKBOTQX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N5O2/c1-2-3-14(21)19-4-5-20-10(8-19)9-22-13-6-11(17)12(7-16)18-15(13)20/h6,10H,4-5,8-9,17H2,1H3/t10-/m0/s1.
What are the key properties of (10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile?
(10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 297.32 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 171094990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).