N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

C21H28N6O2 — CID 169422365

IUPACN-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-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(Cc3ccn4ncnc4c3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H28N6O2/c1-14(28)22-9-19-17-8-16(18-3-2-4-21(29)27(18)19)11-25(12-17)10-15-5-6-26-20(7-15)23-13-24-26/h5-7,13,16-19H,2-4,8-12H2,1H3,(H,22,28)/t16-,17+,18+,19+/m1/s1
InChIKeyZBCLMUOIZKKMRB-XWSJACJDSA-N
MW396.50 g/mol
LogP1.07
Rot. Bonds4

About N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (PubChem CID 169422365) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
PubChem CID169422365
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-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(Cc3ccn4ncnc4c3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H28N6O2/c1-14(28)22-9-19-17-8-16(18-3-2-4-21(29)27(18)19)11-25(12-17)10-15-5-6-26-20(7-15)23-13-24-26/h5-7,13,16-19H,2-4,8-12H2,1H3,(H,22,28)/t16-,17+,18+,19+/m1/s1
InChIKeyZBCLMUOIZKKMRB-XWSJACJDSA-N
XLogP1.07
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-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 N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The IUPAC name of N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (CID 169422365) is N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The canonical SMILES for N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-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(Cc3ccn4ncnc4c3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The InChIKey is ZBCLMUOIZKKMRB-XWSJACJDSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-14(28)22-9-19-17-8-16(18-3-2-4-21(29)27(18)19)11-25(12-17)10-15-5-6-26-20(7-15)23-13-24-26/h5-7,13,16-19H,2-4,8-12H2,1H3,(H,22,28)/t16-,17+,18+,19+/m1/s1.
What are the key properties of N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide has a molecular weight of 396.50 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is sourced from PubChem (CID 169422365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).