(1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H14N2O2 — CID 98125002

IUPAC(1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1Cc1cccnc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H14N2O2/c18-14-12-10-3-4-11(6-10)13(12)15(19)17(14)8-9-2-1-5-16-7-9/h1-5,7,10-13H,6,8H2/t10-,11-,12-,13-/m0/s1
InChIKeyYSWPTBPTRIPAAV-CYDGBPFRSA-N
MW254.29 g/mol
LogP1.39
Rot. Bonds2

About (1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98125002) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98125002
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1Cc1cccnc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H14N2O2/c18-14-12-10-3-4-11(6-10)13(12)15(19)17(14)8-9-2-1-5-16-7-9/h1-5,7,10-13H,6,8H2/t10-,11-,12-,13-/m0/s1
InChIKeyYSWPTBPTRIPAAV-CYDGBPFRSA-N
XLogP1.39
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134952389
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
(1R,2R,6R,7R)-4-[(4-bromophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124836504
4-[(4-fluorophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233989
4-[2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 118048541
(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
(1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51027849
4-[[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzenesulfonamide
CID 101113180
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 155810252

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98125002) is (1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1Cc1cccnc1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YSWPTBPTRIPAAV-CYDGBPFRSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-14-12-10-3-4-11(6-10)13(12)15(19)17(14)8-9-2-1-5-16-7-9/h1-5,7,10-13H,6,8H2/t10-,11-,12-,13-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 254.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-(pyridin-3-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98125002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).