7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine

C22H32N2 — CID 139318498

IUPAC7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
SMILESCC(C)c1ccc(C2=NNC=C3CCC(C(C)C)CCCC32)cc1
InChIInChI=1S/C22H32N2/c1-15(2)17-6-5-7-21-20(13-10-17)14-23-24-22(21)19-11-8-18(9-12-19)16(3)4/h8-9,11-12,14-17,21,23H,5-7,10,13H2,1-4H3
InChIKeyOJQWYRVPHYBHLK-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.85
Rot. Bonds3

About 7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine

7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine (PubChem CID 139318498) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine.

Molecular Properties

Compound Name7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
PubChem CID139318498
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
SMILESCC(C)c1ccc(C2=NNC=C3CCC(C(C)C)CCCC32)cc1
InChIInChI=1S/C22H32N2/c1-15(2)17-6-5-7-21-20(13-10-17)14-23-24-22(21)19-11-8-18(9-12-19)16(3)4/h8-9,11-12,14-17,21,23H,5-7,10,13H2,1-4H3
InChIKeyOJQWYRVPHYBHLK-UHFFFAOYSA-N
XLogP5.85
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The IUPAC name of 7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine (CID 139318498) is 7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine.
What is the SMILES notation for 7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The canonical SMILES for 7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine is CC(C)c1ccc(C2=NNC=C3CCC(C(C)C)CCCC32)cc1.
What is the InChIKey of 7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The InChIKey is OJQWYRVPHYBHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2/c1-15(2)17-6-5-7-21-20(13-10-17)14-23-24-22(21)19-11-8-18(9-12-19)16(3)4/h8-9,11-12,14-17,21,23H,5-7,10,13H2,1-4H3.
What are the key properties of 7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine has a molecular weight of 324.51 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-1-(4-propan-2-ylphenyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine is sourced from PubChem (CID 139318498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).