2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

C25H29N5O2 — CID 174182084

IUPAC2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESCC(C)Cc1cc(C2CCN(Cc3cc4cc(-c5ccccc5O)nnc4[nH]3)CC2)no1
InChIInChI=1S/C25H29N5O2/c1-16(2)11-20-14-22(29-32-20)17-7-9-30(10-8-17)15-19-12-18-13-23(27-28-25(18)26-19)21-5-3-4-6-24(21)31/h3-6,12-14,16-17,31H,7-11,15H2,1-2H3,(H,26,28)
InChIKeyCNXLYNPIQSYRQK-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.90
Rot. Bonds6

About 2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (PubChem CID 174182084) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
PubChem CID174182084
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESCC(C)Cc1cc(C2CCN(Cc3cc4cc(-c5ccccc5O)nnc4[nH]3)CC2)no1
InChIInChI=1S/C25H29N5O2/c1-16(2)11-20-14-22(29-32-20)17-7-9-30(10-8-17)15-19-12-18-13-23(27-28-25(18)26-19)21-5-3-4-6-24(21)31/h3-6,12-14,16-17,31H,7-11,15H2,1-2H3,(H,26,28)
InChIKeyCNXLYNPIQSYRQK-UHFFFAOYSA-N
XLogP4.90
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (CID 174182084) is 2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is CC(C)Cc1cc(C2CCN(Cc3cc4cc(-c5ccccc5O)nnc4[nH]3)CC2)no1.
What is the InChIKey of 2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The InChIKey is CNXLYNPIQSYRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-16(2)11-20-14-22(29-32-20)17-7-9-30(10-8-17)15-19-12-18-13-23(27-28-25(18)26-19)21-5-3-4-6-24(21)31/h3-6,12-14,16-17,31H,7-11,15H2,1-2H3,(H,26,28).
What are the key properties of 2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol has a molecular weight of 431.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[5-(2-methylpropyl)-1,2-oxazol-3-yl]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 174182084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).