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

C24H36N4O5 — CID 171713259

IUPACformic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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(C(=O)CCn3c(C)cccc3=O)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C23H34N4O3.CH2O2/c1-16-6-5-8-23(30)26(16)11-9-22(29)25-14-18-12-19(15-25)21(13-24-17(2)28)27-10-4-3-7-20(18)27;2-1-3/h5-6,8,18-21H,3-4,7,9-15H2,1-2H3,(H,24,28);1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1
InChIKeyCBQWUVKRHHUHHZ-DMTXAUIDSA-N
MW460.58 g/mol
LogP1.09
Rot. Bonds5

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

formic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (PubChem CID 171713259) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is formic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.

Molecular Properties

Compound Nameformic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
PubChem CID171713259
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Nameformic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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(C(=O)CCn3c(C)cccc3=O)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C23H34N4O3.CH2O2/c1-16-6-5-8-23(30)26(16)11-9-22(29)25-14-18-12-19(15-25)21(13-24-17(2)28)27-10-4-3-7-20(18)27;2-1-3/h5-6,8,18-21H,3-4,7,9-15H2,1-2H3,(H,24,28);1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1
InChIKeyCBQWUVKRHHUHHZ-DMTXAUIDSA-N
XLogP1.09
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.09
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-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (CID 171713259) is formic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-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(C(=O)CCn3c(C)cccc3=O)C2)[C@@H]2CCCCN21.O=CO.
What is the InChIKey of formic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The InChIKey is CBQWUVKRHHUHHZ-DMTXAUIDSA-N. The full InChI is InChI=1S/C23H34N4O3.CH2O2/c1-16-6-5-8-23(30)26(16)11-9-22(29)25-14-18-12-19(15-25)21(13-24-17(2)28)27-10-4-3-7-20(18)27;2-1-3/h5-6,8,18-21H,3-4,7,9-15H2,1-2H3,(H,24,28);1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1.
What are the key properties of formic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
formic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide has a molecular weight of 460.58 g/mol, XLogP of 1.09, 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-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is sourced from PubChem (CID 171713259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).