N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

C20H27N7O2 — CID 169413181

IUPACN-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-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(c3ncc4ncn(C)c4n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H27N7O2/c1-12(28)21-8-17-14-6-13(16-4-3-5-18(29)27(16)17)9-26(10-14)20-22-7-15-19(24-20)25(2)11-23-15/h7,11,13-14,16-17H,3-6,8-10H2,1-2H3,(H,21,28)/t13-,14+,16+,17+/m1/s1
InChIKeyWROVDDJJZBBYND-OHFALNGGSA-N
MW397.48 g/mol
LogP0.71
Rot. Bonds3

About N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (PubChem CID 169413181) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
PubChem CID169413181
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC NameN-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-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(c3ncc4ncn(C)c4n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H27N7O2/c1-12(28)21-8-17-14-6-13(16-4-3-5-18(29)27(16)17)9-26(10-14)20-22-7-15-19(24-20)25(2)11-23-15/h7,11,13-14,16-17H,3-6,8-10H2,1-2H3,(H,21,28)/t13-,14+,16+,17+/m1/s1
InChIKeyWROVDDJJZBBYND-OHFALNGGSA-N
XLogP0.71
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-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 N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The IUPAC name of N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (CID 169413181) is N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The canonical SMILES for N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-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(c3ncc4ncn(C)c4n3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The InChIKey is WROVDDJJZBBYND-OHFALNGGSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-12(28)21-8-17-14-6-13(16-4-3-5-18(29)27(16)17)9-26(10-14)20-22-7-15-19(24-20)25(2)11-23-15/h7,11,13-14,16-17H,3-6,8-10H2,1-2H3,(H,21,28)/t13-,14+,16+,17+/m1/s1.
What are the key properties of N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is sourced from PubChem (CID 169413181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).