3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione

C38H47BrFN7O3 — CID 170978959

IUPAC3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione
SMILESCN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)c(F)c3)CC4)cc2)C1
InChIInChI=1S/C38H47BrFN7O3/c1-44-23-27(19-28(24-44)42-33-21-41-45(2)37(50)35(33)39)26-5-3-25(4-6-26)22-46-15-11-38(12-16-46)13-17-47(18-14-38)29-7-8-30(32(40)20-29)31-9-10-34(48)43-36(31)49/h3-8,20-21,27-28,31,42H,9-19,22-24H2,1-2H3,(H,43,48,49)/t27-,28+,31?/m0/s1
InChIKeyUTZPEIROEWRDDE-IJYUDYEVSA-N
MW748.74 g/mol
LogP4.98
Rot. Bonds7

About 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione

3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione (PubChem CID 170978959) has the molecular formula C38H47BrFN7O3 and a molecular weight of 748.74 g/mol. Its IUPAC name is 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione
PubChem CID170978959
Molecular FormulaC38H47BrFN7O3
Molecular Weight748.74 g/mol
Exact Mass747.29
IUPAC Name3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione
SMILESCN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)c(F)c3)CC4)cc2)C1
InChIInChI=1S/C38H47BrFN7O3/c1-44-23-27(19-28(24-44)42-33-21-41-45(2)37(50)35(33)39)26-5-3-25(4-6-26)22-46-15-11-38(12-16-46)13-17-47(18-14-38)29-7-8-30(32(40)20-29)31-9-10-34(48)43-36(31)49/h3-8,20-21,27-28,31,42H,9-19,22-24H2,1-2H3,(H,43,48,49)/t27-,28+,31?/m0/s1
InChIKeyUTZPEIROEWRDDE-IJYUDYEVSA-N
XLogP4.98
TPSA102.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.74
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione (CID 170978959) is 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)c(F)c3)CC4)cc2)C1.
What is the InChIKey of 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione?
The InChIKey is UTZPEIROEWRDDE-IJYUDYEVSA-N. The full InChI is InChI=1S/C38H47BrFN7O3/c1-44-23-27(19-28(24-44)42-33-21-41-45(2)37(50)35(33)39)26-5-3-25(4-6-26)22-46-15-11-38(12-16-46)13-17-47(18-14-38)29-7-8-30(32(40)20-29)31-9-10-34(48)43-36(31)49/h3-8,20-21,27-28,31,42H,9-19,22-24H2,1-2H3,(H,43,48,49)/t27-,28+,31?/m0/s1.
What are the key properties of 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione?
3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione has a molecular weight of 748.74 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 170978959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).