(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H26N4O4 — CID 171914484

IUPAC(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ncccc1O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)N1CC=CC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C22H26N4O4/c27-17-6-4-8-23-19(17)21(29)25-12-14-11-15(13-25)20(22(30)24-9-1-2-10-24)26-16(14)5-3-7-18(26)28/h1-2,4,6,8,14-16,20,27H,3,5,7,9-13H2/t14-,15+,16+,20-/m1/s1
InChIKeyUDZCZWAVNANWNI-NARAOEGZSA-N
MW410.47 g/mol
LogP1.03
Rot. Bonds2

About (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171914484) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171914484
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ncccc1O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)N1CC=CC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C22H26N4O4/c27-17-6-4-8-23-19(17)21(29)25-12-14-11-15(13-25)20(22(30)24-9-1-2-10-24)26-16(14)5-3-7-18(26)28/h1-2,4,6,8,14-16,20,27H,3,5,7,9-13H2/t14-,15+,16+,20-/m1/s1
InChIKeyUDZCZWAVNANWNI-NARAOEGZSA-N
XLogP1.03
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one 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
3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile
CID 171387930
(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171991957
(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171991991
(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171386003
(1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171910982
azocan-1-yl-(3-hydroxy-2-pyridinyl)methanone
CID 54861395
(3-hydroxy-2-pyridinyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66372247
2-(3-hydroxypyridine-2-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863356
(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171911993
(3-hydroxypiperidin-1-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 60923940
(1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171909546

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171914484) is (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1ncccc1O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)N1CC=CC1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is UDZCZWAVNANWNI-NARAOEGZSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-17-6-4-8-23-19(17)21(29)25-12-14-11-15(13-25)20(22(30)24-9-1-2-10-24)26-16(14)5-3-7-18(26)28/h1-2,4,6,8,14-16,20,27H,3,5,7,9-13H2/t14-,15+,16+,20-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 410.47 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171914484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).