4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

C29H28N6O — CID 71766209

IUPAC4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCC6(CCCCN6)CC5)cc4)nn23)cc1
InChIInChI=1S/C29H28N6O/c30-19-21-3-5-23(6-4-21)26-20-31-27-12-11-25(33-35(26)27)22-7-9-24(10-8-22)28(36)34-17-14-29(15-18-34)13-1-2-16-32-29/h3-12,20,32H,1-2,13-18H2
InChIKeyYZQOBTSSMUUTKJ-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.68
Rot. Bonds3

About 4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (PubChem CID 71766209) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
PubChem CID71766209
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCC6(CCCCN6)CC5)cc4)nn23)cc1
InChIInChI=1S/C29H28N6O/c30-19-21-3-5-23(6-4-21)26-20-31-27-12-11-25(33-35(26)27)22-7-9-24(10-8-22)28(36)34-17-14-29(15-18-34)13-1-2-16-32-29/h3-12,20,32H,1-2,13-18H2
InChIKeyYZQOBTSSMUUTKJ-UHFFFAOYSA-N
XLogP4.68
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (CID 71766209) is 4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCC6(CCCCN6)CC5)cc4)nn23)cc1.
What is the InChIKey of 4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The InChIKey is YZQOBTSSMUUTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c30-19-21-3-5-23(6-4-21)26-20-31-27-12-11-25(33-35(26)27)22-7-9-24(10-8-22)28(36)34-17-14-29(15-18-34)13-1-2-16-32-29/h3-12,20,32H,1-2,13-18H2.
What are the key properties of 4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile has a molecular weight of 476.58 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(1,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 71766209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).