5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione

C27H26N2O4 — CID 172970441

IUPAC5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CCc3ccccc32)CC12CCOCC2
InChIInChI=1S/C27H26N2O4/c30-22-11-14-28-24(25(22)31)26(32)27(12-15-33-16-13-27)17-29(28)23-20-7-3-1-5-18(20)9-10-19-6-2-4-8-21(19)23/h1-8,11,14,23,31H,9-10,12-13,15-17H2
InChIKeySDLQQRIHPWISMF-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.37
Rot. Bonds1

About 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione

5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione (PubChem CID 172970441) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione.

Molecular Properties

Compound Name5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione
PubChem CID172970441
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CCc3ccccc32)CC12CCOCC2
InChIInChI=1S/C27H26N2O4/c30-22-11-14-28-24(25(22)31)26(32)27(12-15-33-16-13-27)17-29(28)23-20-7-3-1-5-18(20)9-10-19-6-2-4-8-21(19)23/h1-8,11,14,23,31H,9-10,12-13,15-17H2
InChIKeySDLQQRIHPWISMF-UHFFFAOYSA-N
XLogP3.37
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione?
The IUPAC name of 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione (CID 172970441) is 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione.
What is the SMILES notation for 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione?
The canonical SMILES for 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CCc3ccccc32)CC12CCOCC2.
What is the InChIKey of 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione?
The InChIKey is SDLQQRIHPWISMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-22-11-14-28-24(25(22)31)26(32)27(12-15-33-16-13-27)17-29(28)23-20-7-3-1-5-18(20)9-10-19-6-2-4-8-21(19)23/h1-8,11,14,23,31H,9-10,12-13,15-17H2.
What are the key properties of 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione?
5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione has a molecular weight of 442.52 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione is sourced from PubChem (CID 172970441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).