3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione

C34H42BrN7O3 — CID 170980179

IUPAC3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione
SMILESCc1ccc(N2CCN(Cc3ccc([C@H]4C[C@@H](Nc5cnn(C)c(=O)c5Br)CN(C)C4)cc3)CC2)cc1C1CCC(=O)NC1=O
InChIInChI=1S/C34H42BrN7O3/c1-22-4-9-27(17-29(22)28-10-11-31(43)38-33(28)44)42-14-12-41(13-15-42)19-23-5-7-24(8-6-23)25-16-26(21-39(2)20-25)37-30-18-36-40(3)34(45)32(30)35/h4-9,17-18,25-26,28,37H,10-16,19-21H2,1-3H3,(H,38,43,44)/t25-,26+,28?/m0/s1
InChIKeyCJLHBFGZMBLKFU-VEPNZUSMSA-N
MW676.66 g/mol
LogP3.59
Rot. Bonds7

About 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione

3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione (PubChem CID 170980179) has the molecular formula C34H42BrN7O3 and a molecular weight of 676.66 g/mol. Its IUPAC name is 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione
PubChem CID170980179
Molecular FormulaC34H42BrN7O3
Molecular Weight676.66 g/mol
Exact Mass675.25
IUPAC Name3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione
SMILESCc1ccc(N2CCN(Cc3ccc([C@H]4C[C@@H](Nc5cnn(C)c(=O)c5Br)CN(C)C4)cc3)CC2)cc1C1CCC(=O)NC1=O
InChIInChI=1S/C34H42BrN7O3/c1-22-4-9-27(17-29(22)28-10-11-31(43)38-33(28)44)42-14-12-41(13-15-42)19-23-5-7-24(8-6-23)25-16-26(21-39(2)20-25)37-30-18-36-40(3)34(45)32(30)35/h4-9,17-18,25-26,28,37H,10-16,19-21H2,1-3H3,(H,38,43,44)/t25-,26+,28?/m0/s1
InChIKeyCJLHBFGZMBLKFU-VEPNZUSMSA-N
XLogP3.59
TPSA102.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.66
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione (CID 170980179) is 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione is Cc1ccc(N2CCN(Cc3ccc([C@H]4C[C@@H](Nc5cnn(C)c(=O)c5Br)CN(C)C4)cc3)CC2)cc1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione?
The InChIKey is CJLHBFGZMBLKFU-VEPNZUSMSA-N. The full InChI is InChI=1S/C34H42BrN7O3/c1-22-4-9-27(17-29(22)28-10-11-31(43)38-33(28)44)42-14-12-41(13-15-42)19-23-5-7-24(8-6-23)25-16-26(21-39(2)20-25)37-30-18-36-40(3)34(45)32(30)35/h4-9,17-18,25-26,28,37H,10-16,19-21H2,1-3H3,(H,38,43,44)/t25-,26+,28?/m0/s1.
What are the key properties of 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione?
3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione has a molecular weight of 676.66 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione is sourced from PubChem (CID 170980179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).