(2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C22H16N4O4 — CID 7060312

IUPAC(2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESO=C1[C@@H]2C3C=CC([C@H]4C(=O)N(c5cccnc5)C(=O)[C@@H]34)[C@@H]2C(=O)N1c1cccnc1
InChIInChI=1S/C22H16N4O4/c27-19-15-13-5-6-14(16(15)20(28)25(19)11-3-1-7-23-9-11)18-17(13)21(29)26(22(18)30)12-4-2-8-24-10-12/h1-10,13-18H/t13?,14?,15-,16+,17+,18-
InChIKeyNYRYURCICOJXHW-ZEYIVIBUSA-N
MW400.39 g/mol
LogP1.20
Rot. Bonds2

About (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 7060312) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name(2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID7060312
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name(2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESO=C1[C@@H]2C3C=CC([C@H]4C(=O)N(c5cccnc5)C(=O)[C@@H]34)[C@@H]2C(=O)N1c1cccnc1
InChIInChI=1S/C22H16N4O4/c27-19-15-13-5-6-14(16(15)20(28)25(19)11-3-1-7-23-9-11)18-17(13)21(29)26(22(18)30)12-4-2-8-24-10-12/h1-10,13-18H/t13?,14?,15-,16+,17+,18-
InChIKeyNYRYURCICOJXHW-ZEYIVIBUSA-N
XLogP1.20
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone with MolForge

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Related Compounds

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(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124725203
5-pyridin-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
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(1R,8R,9S,13S)-11-pyridin-3-yl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124723609
1-pyridin-3-ylpyrrolidine-2,5-dione
CID 2737832
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CID 927731
3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503
(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(3-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98053360
(1R,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(3-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98053357
4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 3884428
(2R,6R,8R,12R)-4,10-bis(4-hydroxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 11945203
4,10-bis(4-hydroxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 3104050

Frequently Asked Questions

What is the IUPAC name of (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 7060312) is (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is O=C1[C@@H]2C3C=CC([C@H]4C(=O)N(c5cccnc5)C(=O)[C@@H]34)[C@@H]2C(=O)N1c1cccnc1.
What is the InChIKey of (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is NYRYURCICOJXHW-ZEYIVIBUSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-19-15-13-5-6-14(16(15)20(28)25(19)11-3-1-7-23-9-11)18-17(13)21(29)26(22(18)30)12-4-2-8-24-10-12/h1-10,13-18H/t13?,14?,15-,16+,17+,18-.
What are the key properties of (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
(2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 400.39 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 7060312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).