3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

C37H44BrN7O5 — CID 170980073

IUPAC3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
SMILESCN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CCC(c4cccc(C=O)c4CN(C)C4CCC(=O)NC4=O)CC3)cc2)C1
InChIInChI=1S/C37H44BrN7O5/c1-42-19-27(17-28(20-42)40-31-18-39-44(3)37(50)34(31)38)23-7-9-25(10-8-23)36(49)45-15-13-24(14-16-45)29-6-4-5-26(22-46)30(29)21-43(2)32-11-12-33(47)41-35(32)48/h4-10,18,22,24,27-28,32,40H,11-17,19-21H2,1-3H3,(H,41,47,48)
InChIKeyNIOHQMYFONWTDV-UHFFFAOYSA-N
MW746.71 g/mol
LogP3.51
Rot. Bonds9

About 3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (PubChem CID 170980073) has the molecular formula C37H44BrN7O5 and a molecular weight of 746.71 g/mol. Its IUPAC name is 3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
PubChem CID170980073
Molecular FormulaC37H44BrN7O5
Molecular Weight746.71 g/mol
Exact Mass745.26
IUPAC Name3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
SMILESCN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CCC(c4cccc(C=O)c4CN(C)C4CCC(=O)NC4=O)CC3)cc2)C1
InChIInChI=1S/C37H44BrN7O5/c1-42-19-27(17-28(20-42)40-31-18-39-44(3)37(50)34(31)38)23-7-9-25(10-8-23)36(49)45-15-13-24(14-16-45)29-6-4-5-26(22-46)30(29)21-43(2)32-11-12-33(47)41-35(32)48/h4-10,18,22,24,27-28,32,40H,11-17,19-21H2,1-3H3,(H,41,47,48)
InChIKeyNIOHQMYFONWTDV-UHFFFAOYSA-N
XLogP3.51
TPSA136.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.71
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The IUPAC name of 3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (CID 170980073) is 3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.
What is the SMILES notation for 3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The canonical SMILES for 3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CCC(c4cccc(C=O)c4CN(C)C4CCC(=O)NC4=O)CC3)cc2)C1.
What is the InChIKey of 3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The InChIKey is NIOHQMYFONWTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44BrN7O5/c1-42-19-27(17-28(20-42)40-31-18-39-44(3)37(50)34(31)38)23-7-9-25(10-8-23)36(49)45-15-13-24(14-16-45)29-6-4-5-26(22-46)30(29)21-43(2)32-11-12-33(47)41-35(32)48/h4-10,18,22,24,27-28,32,40H,11-17,19-21H2,1-3H3,(H,41,47,48).
What are the key properties of 3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde has a molecular weight of 746.71 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 170980073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).