3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C27H22N8O4 — CID 136942074

IUPAC3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(-c3c(COc4ccc5ccccc5n4)nc4c(N5CCOCC5)ccnn34)cn2)no1
InChIInChI=1S/C27H22N8O4/c36-27-32-25(33-39-27)20-7-5-18(15-28-20)24-21(16-38-23-8-6-17-3-1-2-4-19(17)30-23)31-26-22(9-10-29-35(24)26)34-11-13-37-14-12-34/h1-10,15H,11-14,16H2,(H,32,33,36)
InChIKeyCVMIGUSHHFVQQE-UHFFFAOYSA-N
MW522.53 g/mol
LogP3.10
Rot. Bonds6

About 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136942074) has the molecular formula C27H22N8O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136942074
Molecular FormulaC27H22N8O4
Molecular Weight522.53 g/mol
Exact Mass522.18
IUPAC Name3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(-c3c(COc4ccc5ccccc5n4)nc4c(N5CCOCC5)ccnn34)cn2)no1
InChIInChI=1S/C27H22N8O4/c36-27-32-25(33-39-27)20-7-5-18(15-28-20)24-21(16-38-23-8-6-17-3-1-2-4-19(17)30-23)31-26-22(9-10-29-35(24)26)34-11-13-37-14-12-34/h1-10,15H,11-14,16H2,(H,32,33,36)
InChIKeyCVMIGUSHHFVQQE-UHFFFAOYSA-N
XLogP3.10
TPSA136.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 136942074) is 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(-c3c(COc4ccc5ccccc5n4)nc4c(N5CCOCC5)ccnn34)cn2)no1.
What is the InChIKey of 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CVMIGUSHHFVQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O4/c36-27-32-25(33-39-27)20-7-5-18(15-28-20)24-21(16-38-23-8-6-17-3-1-2-4-19(17)30-23)31-26-22(9-10-29-35(24)26)34-11-13-37-14-12-34/h1-10,15H,11-14,16H2,(H,32,33,36).
What are the key properties of 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 522.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136942074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).