(7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol

C20H20N4O — CID 155421408

IUPAC(7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol
SMILESO[C@H]1CC/C=C2/C(c3ccccn3)=NN=C(c3ccccn3)C2CC1
InChIInChI=1S/C20H20N4O/c25-14-6-5-7-15-16(11-10-14)20(18-9-2-4-13-22-18)24-23-19(15)17-8-1-3-12-21-17/h1-4,7-9,12-14,16,25H,5-6,10-11H2/b15-7+/t14-,16?/m0/s1
InChIKeyBRHKCRBBOPVNFZ-SMENWNRUSA-N
MW332.41 g/mol
LogP3.16
Rot. Bonds2

About (7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol

(7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol (PubChem CID 155421408) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol.

Molecular Properties

Compound Name(7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol
PubChem CID155421408
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol
SMILESO[C@H]1CC/C=C2/C(c3ccccn3)=NN=C(c3ccccn3)C2CC1
InChIInChI=1S/C20H20N4O/c25-14-6-5-7-15-16(11-10-14)20(18-9-2-4-13-22-18)24-23-19(15)17-8-1-3-12-21-17/h1-4,7-9,12-14,16,25H,5-6,10-11H2/b15-7+/t14-,16?/m0/s1
InChIKeyBRHKCRBBOPVNFZ-SMENWNRUSA-N
XLogP3.16
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol?
The IUPAC name of (7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol (CID 155421408) is (7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol.
What is the SMILES notation for (7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol?
The canonical SMILES for (7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol is O[C@H]1CC/C=C2/C(c3ccccn3)=NN=C(c3ccccn3)C2CC1.
What is the InChIKey of (7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol?
The InChIKey is BRHKCRBBOPVNFZ-SMENWNRUSA-N. The full InChI is InChI=1S/C20H20N4O/c25-14-6-5-7-15-16(11-10-14)20(18-9-2-4-13-22-18)24-23-19(15)17-8-1-3-12-21-17/h1-4,7-9,12-14,16,25H,5-6,10-11H2/b15-7+/t14-,16?/m0/s1.
What are the key properties of (7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol?
(7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol has a molecular weight of 332.41 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10E)-1,4-dipyridin-2-yl-4a,5,6,7,8,9-hexahydrocycloocta[d]pyridazin-7-ol is sourced from PubChem (CID 155421408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).