(1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione

C60H44N4O4 — CID 139089916

About (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione

(1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione (PubChem CID 139089916) has the molecular formula C60H44N4O4 and a molecular weight of 885.04 g/mol. Its IUPAC name is (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione.

Molecular Properties

• Compound Name: (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione
• PubChem CID: 139089916
• Molecular Formula: C60H44N4O4
• Molecular Weight: 885.04 g/mol
• Exact Mass: 884.34
• IUPAC Name: (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione
• SMILES: O=C1c2ccccc2[C@@H]2[C@H]1[C@@H](c1ccccn1)[C@@]1(Cc3ccccc3C1=O)[C@H]2c1ccccn1.O=C1c2ccccc2[C@H]2[C@@H]1[C@H](c1ccccn1)[C@]1(Cc3ccccc3C1=O)[C@@H]2c1ccccn1
• InChI: InChI=1S/2C30H22N2O2/c2*33-28-21-12-4-3-11-20(21)24-25(28)27(23-14-6-8-16-32-23)30(26(24)22-13-5-7-15-31-22)17-18-9-1-2-10-19(18)29(30)34/h2*1-16,24-27H,17H2/t2*24-,25+,26+,27-,30-/m10/s1
• InChIKey: IJMZKIOICOWADJ-NMMBRZPSSA-N
• XLogP: 10.76
• TPSA: 119.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.04
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione?

The IUPAC name of (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione (CID 139089916) is (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione.

What is the SMILES notation for (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione?

The canonical SMILES for (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione is O=C1c2ccccc2[C@@H]2[C@H]1[C@@H](c1ccccn1)[C@@]1(Cc3ccccc3C1=O)[C@H]2c1ccccn1.O=C1c2ccccc2[C@H]2[C@@H]1[C@H](c1ccccn1)[C@]1(Cc3ccccc3C1=O)[C@@H]2c1ccccn1.

What is the InChIKey of (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione?

The InChIKey is IJMZKIOICOWADJ-NMMBRZPSSA-N. The full InChI is InChI=1S/2C30H22N2O2/c2*33-28-21-12-4-3-11-20(21)24-25(28)27(23-14-6-8-16-32-23)30(26(24)22-13-5-7-15-31-22)17-18-9-1-2-10-19(18)29(30)34/h2*1-16,24-27H,17H2/t2*24-,25+,26+,27-,30-/m10/s1.

What are the key properties of (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione?

(1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione has a molecular weight of 885.04 g/mol, XLogP of 10.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione;(1R,2S,3S,3aR,8bR)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione is sourced from PubChem (CID 139089916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).