methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate

C21H28N4O4 — CID 169420339

IUPACmethyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1C[C@H]2C[C@@H](C1)[C@H](CNC(C)=O)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C21H28N4O4/c1-13(26)23-10-18-15-9-14(17-6-3-7-19(27)25(17)18)11-24(12-15)20-16(21(28)29-2)5-4-8-22-20/h4-5,8,14-15,17-18H,3,6-7,9-12H2,1-2H3,(H,23,26)/t14-,15+,17+,18+/m1/s1
InChIKeyYLMRJDBIFYYAOC-FZCLSBEQSA-N
MW400.48 g/mol
LogP1.21
Rot. Bonds4

About methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate

methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate (PubChem CID 169420339) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
PubChem CID169420339
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namemethyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1C[C@H]2C[C@@H](C1)[C@H](CNC(C)=O)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C21H28N4O4/c1-13(26)23-10-18-15-9-14(17-6-3-7-19(27)25(17)18)11-24(12-15)20-16(21(28)29-2)5-4-8-22-20/h4-5,8,14-15,17-18H,3,6-7,9-12H2,1-2H3,(H,23,26)/t14-,15+,17+,18+/m1/s1
InChIKeyYLMRJDBIFYYAOC-FZCLSBEQSA-N
XLogP1.21
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

N-[[(1R,2S,8R,9S)-11-(3-hydroxypyridine-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169421320
N-[[(1R,2S,8R,9S)-11-(3-cyano-6-propan-2-yl-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169414547
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
6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
CID 169417722
N-[[(1R,2S,8R,9S)-11-[4-(aminomethyl)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169420034
methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
CID 164695839
methyl 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxylate
CID 124672500
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(3-phenylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171329859
formic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methylpyrazol-3-yl)propanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171339685
propan-2-yl 2-[3-(acetamidomethyl)piperidin-1-yl]pyridine-3-carboxylate
CID 133468919
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164687944
2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide
CID 110195352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate (CID 169420339) is methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1C[C@H]2C[C@@H](C1)[C@H](CNC(C)=O)N1C(=O)CCC[C@@H]21.
What is the InChIKey of methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate?
The InChIKey is YLMRJDBIFYYAOC-FZCLSBEQSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13(26)23-10-18-15-9-14(17-6-3-7-19(27)25(17)18)11-24(12-15)20-16(21(28)29-2)5-4-8-22-20/h4-5,8,14-15,17-18H,3,6-7,9-12H2,1-2H3,(H,23,26)/t14-,15+,17+,18+/m1/s1.
What are the key properties of methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate?
methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate is sourced from PubChem (CID 169420339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).