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

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

3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione (PubChem CID 170979054) has the molecular formula C34H39BrN6O4 and a molecular weight of 675.63 g/mol. Its IUPAC name is 3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
PubChem CID	170979054
Molecular Formula	C34H39BrN6O4
Molecular Weight	675.63 g/mol
Exact Mass	674.22
IUPAC Name	3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
SMILES	CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCC(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)C1
InChI	InChI=1S/C34H39BrN6O4/c1-39-19-26(17-27(20-39)37-29-18-36-40(2)34(45)31(29)35)22-5-9-25(10-6-22)33(44)41-15-13-23(14-16-41)21-3-7-24(8-4-21)28-11-12-30(42)38-32(28)43/h3-10,18,23,26-28,37H,11-17,19-20H2,1-2H3,(H,38,42,43)/t26-,27+,28?/m0/s1
InChIKey	KKENPBCWVBYWAC-MDEZFMAYSA-N
XLogP	3.98
TPSA	116.64 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione (CID 170979054) is 3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCC(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)C1.

What is the InChIKey of 3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

The InChIKey is KKENPBCWVBYWAC-MDEZFMAYSA-N. The full InChI is InChI=1S/C34H39BrN6O4/c1-39-19-26(17-27(20-39)37-29-18-36-40(2)34(45)31(29)35)22-5-9-25(10-6-22)33(44)41-15-13-23(14-16-41)21-3-7-24(8-4-21)28-11-12-30(42)38-32(28)43/h3-10,18,23,26-28,37H,11-17,19-20H2,1-2H3,(H,38,42,43)/t26-,27+,28?/m0/s1.

What are the key properties of 3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione has a molecular weight of 675.63 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170979054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).