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

C30H22N2O2 — CID 11619127

IUPAC(1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione
SMILESO=C1c2ccccc2[C@@H]2[C@H]1[C@@H](c1ccccn1)[C@@]1(Cc3ccccc3C1=O)[C@@H]2c1ccccn1
InChIInChI=1S/C30H22N2O2/c33-28-21-12-4-3-11-20(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/h1-16,24-27H,17H2/t24-,25+,26-,27-,30-/m1/s1
InChIKeyXYAWNNSMDMIZGQ-ZOEWFFTDSA-N
MW442.52 g/mol
LogP5.38
Rot. Bonds2

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

(1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione (PubChem CID 11619127) has the molecular formula C30H22N2O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione.

Molecular Properties

Compound Name(1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione
PubChem CID11619127
Molecular FormulaC30H22N2O2
Molecular Weight442.52 g/mol
Exact Mass442.17
IUPAC Name(1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione
SMILESO=C1c2ccccc2[C@@H]2[C@H]1[C@@H](c1ccccn1)[C@@]1(Cc3ccccc3C1=O)[C@@H]2c1ccccn1
InChIInChI=1S/C30H22N2O2/c33-28-21-12-4-3-11-20(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/h1-16,24-27H,17H2/t24-,25+,26-,27-,30-/m1/s1
InChIKeyXYAWNNSMDMIZGQ-ZOEWFFTDSA-N
XLogP5.38
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione?
The IUPAC name of (1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione (CID 11619127) is (1R,2R,3R,3aS,8bS)-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 (1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione?
The canonical SMILES for (1R,2R,3R,3aS,8bS)-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.
What is the InChIKey of (1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione?
The InChIKey is XYAWNNSMDMIZGQ-ZOEWFFTDSA-N. The full InChI is InChI=1S/C30H22N2O2/c33-28-21-12-4-3-11-20(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/h1-16,24-27H,17H2/t24-,25+,26-,27-,30-/m1/s1.
What are the key properties of (1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione?
(1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione has a molecular weight of 442.52 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,3aS,8bS)-1,3-dipyridin-2-ylspiro[1,3,3a,8b-tetrahydrocyclopenta[a]indene-2,2'-3H-indene]-1',4-dione is sourced from PubChem (CID 11619127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).