2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid

C21H34N6O5 — CID 171712072

IUPAC2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid
SMILESCCOCC(=O)NC[C@H]1[C@H]2C[C@H](CN(Cc3nncn3C)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C20H32N6O3.CH2O2/c1-3-29-12-19(27)21-8-17-15-7-14(16-5-4-6-20(28)26(16)17)9-25(10-15)11-18-23-22-13-24(18)2;2-1-3/h13-17H,3-12H2,1-2H3,(H,21,27);1H,(H,2,3)/t14-,15+,16+,17+;/m1./s1
InChIKeyGXGMYCVNOXRTLP-UTTFALACSA-N
MW450.54 g/mol
LogP-0.13
Rot. Bonds7

About 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid

2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid (PubChem CID 171712072) has the molecular formula C21H34N6O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid.

Molecular Properties

Compound Name2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid
PubChem CID171712072
Molecular FormulaC21H34N6O5
Molecular Weight450.54 g/mol
Exact Mass450.26
IUPAC Name2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid
SMILESCCOCC(=O)NC[C@H]1[C@H]2C[C@H](CN(Cc3nncn3C)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C20H32N6O3.CH2O2/c1-3-29-12-19(27)21-8-17-15-7-14(16-5-4-6-20(28)26(16)17)9-25(10-15)11-18-23-22-13-24(18)2;2-1-3/h13-17H,3-12H2,1-2H3,(H,21,27);1H,(H,2,3)/t14-,15+,16+,17+;/m1./s1
InChIKeyGXGMYCVNOXRTLP-UTTFALACSA-N
XLogP-0.13
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid?
The IUPAC name of 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid (CID 171712072) is 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid.
What is the SMILES notation for 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid?
The canonical SMILES for 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid is CCOCC(=O)NC[C@H]1[C@H]2C[C@H](CN(Cc3nncn3C)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid?
The InChIKey is GXGMYCVNOXRTLP-UTTFALACSA-N. The full InChI is InChI=1S/C20H32N6O3.CH2O2/c1-3-29-12-19(27)21-8-17-15-7-14(16-5-4-6-20(28)26(16)17)9-25(10-15)11-18-23-22-13-24(18)2;2-1-3/h13-17H,3-12H2,1-2H3,(H,21,27);1H,(H,2,3)/t14-,15+,16+,17+;/m1./s1.
What are the key properties of 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid?
2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid has a molecular weight of 450.54 g/mol, XLogP of -0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid is sourced from PubChem (CID 171712072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).