(1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene

C24H20N4 — CID 98520631

IUPAC(1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene
SMILESC=C1C(=C)[C@H]2C=C[C@H]1[C@H]1[C@H]3C(c4ccccn4)=NN=C(c4ccccn4)[C@@H]3[C@@H]12
InChIInChI=1S/C24H20N4/c1-13-14(2)16-10-9-15(13)19-20(16)22-21(19)23(17-7-3-5-11-25-17)27-28-24(22)18-8-4-6-12-26-18/h3-12,15-16,19-22H,1-2H2/t15-,16-,19-,20-,21-,22-/m1/s1
InChIKeyZOZSHDLTHHXEOG-JYXLIDJPSA-N
MW364.45 g/mol
LogP4.09
Rot. Bonds2

About (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene

(1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene (PubChem CID 98520631) has the molecular formula C24H20N4 and a molecular weight of 364.45 g/mol. Its IUPAC name is (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene.

Molecular Properties

Compound Name(1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene
PubChem CID98520631
Molecular FormulaC24H20N4
Molecular Weight364.45 g/mol
Exact Mass364.17
IUPAC Name(1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene
SMILESC=C1C(=C)[C@H]2C=C[C@H]1[C@H]1[C@H]3C(c4ccccn4)=NN=C(c4ccccn4)[C@@H]3[C@@H]12
InChIInChI=1S/C24H20N4/c1-13-14(2)16-10-9-15(13)19-20(16)22-21(19)23(17-7-3-5-11-25-17)27-28-24(22)18-8-4-6-12-26-18/h3-12,15-16,19-22H,1-2H2/t15-,16-,19-,20-,21-,22-/m1/s1
InChIKeyZOZSHDLTHHXEOG-JYXLIDJPSA-N
XLogP4.09
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene?
The IUPAC name of (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene (CID 98520631) is (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene.
What is the SMILES notation for (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene?
The canonical SMILES for (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene is C=C1C(=C)[C@H]2C=C[C@H]1[C@H]1[C@H]3C(c4ccccn4)=NN=C(c4ccccn4)[C@@H]3[C@@H]12.
What is the InChIKey of (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene?
The InChIKey is ZOZSHDLTHHXEOG-JYXLIDJPSA-N. The full InChI is InChI=1S/C24H20N4/c1-13-14(2)16-10-9-15(13)19-20(16)22-21(19)23(17-7-3-5-11-25-17)27-28-24(22)18-8-4-6-12-26-18/h3-12,15-16,19-22H,1-2H2/t15-,16-,19-,20-,21-,22-/m1/s1.
What are the key properties of (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene?
(1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene has a molecular weight of 364.45 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,8R,9S,10S)-13,14-dimethylidene-4,7-dipyridin-2-yl-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-4,6,11-triene is sourced from PubChem (CID 98520631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).