formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

C21H33N5O4 — CID 171707502

IUPACformic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(CCn3nccc3C)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C20H31N5O2.CH2O2/c1-14-6-7-22-24(14)9-8-23-12-16-10-17(13-23)19(11-21-15(2)26)25-18(16)4-3-5-20(25)27;2-1-3/h6-7,16-19H,3-5,8-13H2,1-2H3,(H,21,26);1H,(H,2,3)/t16-,17+,18+,19+;/m1./s1
InChIKeyLXQZLCOINOHKHH-PLUUTTLRSA-N
MW419.53 g/mol
LogP0.73
Rot. Bonds5

About formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (PubChem CID 171707502) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.

Molecular Properties

Compound Nameformic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
PubChem CID171707502
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Nameformic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(CCn3nccc3C)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C20H31N5O2.CH2O2/c1-14-6-7-22-24(14)9-8-23-12-16-10-17(13-23)19(11-21-15(2)26)25-18(16)4-3-5-20(25)27;2-1-3/h6-7,16-19H,3-5,8-13H2,1-2H3,(H,21,26);1H,(H,2,3)/t16-,17+,18+,19+;/m1./s1
InChIKeyLXQZLCOINOHKHH-PLUUTTLRSA-N
XLogP0.73
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The IUPAC name of formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (CID 171707502) is formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.
What is the SMILES notation for formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The canonical SMILES for formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is CC(=O)NC[C@H]1[C@H]2C[C@H](CN(CCn3nccc3C)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The InChIKey is LXQZLCOINOHKHH-PLUUTTLRSA-N. The full InChI is InChI=1S/C20H31N5O2.CH2O2/c1-14-6-7-22-24(14)9-8-23-12-16-10-17(13-23)19(11-21-15(2)26)25-18(16)4-3-5-20(25)27;2-1-3/h6-7,16-19H,3-5,8-13H2,1-2H3,(H,21,26);1H,(H,2,3)/t16-,17+,18+,19+;/m1./s1.
What are the key properties of formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is sourced from PubChem (CID 171707502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).