3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine

C28H34N8O — CID 167220508

IUPAC3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
SMILESCN1CCC(n2cc(-c3c[nH]c4nnc(-c5ccc6c(c5)COCC5CN(C)CCN65)cc34)cn2)CC1
InChIInChI=1S/C28H34N8O/c1-33-7-5-22(6-8-33)36-15-21(13-30-36)25-14-29-28-24(25)12-26(31-32-28)19-3-4-27-20(11-19)17-37-18-23-16-34(2)9-10-35(23)27/h3-4,11-15,22-23H,5-10,16-18H2,1-2H3,(H,29,32)
InChIKeyRMURIIDWJWFPKA-UHFFFAOYSA-N
MW498.64 g/mol
LogP3.41
Rot. Bonds3

About 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine

3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine (PubChem CID 167220508) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
PubChem CID167220508
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
SMILESCN1CCC(n2cc(-c3c[nH]c4nnc(-c5ccc6c(c5)COCC5CN(C)CCN65)cc34)cn2)CC1
InChIInChI=1S/C28H34N8O/c1-33-7-5-22(6-8-33)36-15-21(13-30-36)25-14-29-28-24(25)12-26(31-32-28)19-3-4-27-20(11-19)17-37-18-23-16-34(2)9-10-35(23)27/h3-4,11-15,22-23H,5-10,16-18H2,1-2H3,(H,29,32)
InChIKeyRMURIIDWJWFPKA-UHFFFAOYSA-N
XLogP3.41
TPSA78.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
The IUPAC name of 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine (CID 167220508) is 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
The canonical SMILES for 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine is CN1CCC(n2cc(-c3c[nH]c4nnc(-c5ccc6c(c5)COCC5CN(C)CCN65)cc34)cn2)CC1.
What is the InChIKey of 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
The InChIKey is RMURIIDWJWFPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-33-7-5-22(6-8-33)36-15-21(13-30-36)25-14-29-28-24(25)12-26(31-32-28)19-3-4-27-20(11-19)17-37-18-23-16-34(2)9-10-35(23)27/h3-4,11-15,22-23H,5-10,16-18H2,1-2H3,(H,29,32).
What are the key properties of 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine has a molecular weight of 498.64 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 167220508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).