[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C31H31N5O2 — CID 155326246

IUPAC[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C31H31N5O2/c37-31(35-18-14-25(15-19-35)34-16-4-1-5-17-34)23-10-8-22(9-11-23)26-12-13-30-32-21-27(36(30)33-26)29-20-24-6-2-3-7-28(24)38-29/h2-3,6-13,20-21,25H,1,4-5,14-19H2
InChIKeyHDKZJMGFRSXWSJ-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.90
Rot. Bonds4

About [4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 155326246) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is [4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID155326246
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C31H31N5O2/c37-31(35-18-14-25(15-19-35)34-16-4-1-5-17-34)23-10-8-22(9-11-23)26-12-13-30-32-21-27(36(30)33-26)29-20-24-6-2-3-7-28(24)38-29/h2-3,6-13,20-21,25H,1,4-5,14-19H2
InChIKeyHDKZJMGFRSXWSJ-UHFFFAOYSA-N
XLogP5.90
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 155326246) is [4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is HDKZJMGFRSXWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c37-31(35-18-14-25(15-19-35)34-16-4-1-5-17-34)23-10-8-22(9-11-23)26-12-13-30-32-21-27(36(30)33-26)29-20-24-6-2-3-7-28(24)38-29/h2-3,6-13,20-21,25H,1,4-5,14-19H2.
What are the key properties of [4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 505.62 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 155326246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).