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

C33H39BrN8O4 — CID 170979562

IUPAC1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione
SMILESCN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCN(Cc4ccc(N5CCC(=O)NC5=O)cc4)CC3)cc2)C1
InChIInChI=1S/C33H39BrN8O4/c1-38-20-25(17-26(21-38)36-28-18-35-39(2)32(45)30(28)34)23-5-7-24(8-6-23)31(44)41-15-13-40(14-16-41)19-22-3-9-27(10-4-22)42-12-11-29(43)37-33(42)46/h3-10,18,25-26,36H,11-17,19-21H2,1-2H3,(H,37,43,46)/t25-,26+/m0/s1
InChIKeyUIEIKXOPCJYYDB-IZZNHLLZSA-N
MW691.63 g/mol
LogP2.85
Rot. Bonds7

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

1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 170979562) has the molecular formula C33H39BrN8O4 and a molecular weight of 691.63 g/mol. Its IUPAC name is 1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID170979562
Molecular FormulaC33H39BrN8O4
Molecular Weight691.63 g/mol
Exact Mass690.23
IUPAC Name1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione
SMILESCN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCN(Cc4ccc(N5CCC(=O)NC5=O)cc4)CC3)cc2)C1
InChIInChI=1S/C33H39BrN8O4/c1-38-20-25(17-26(21-38)36-28-18-35-39(2)32(45)30(28)34)23-5-7-24(8-6-23)31(44)41-15-13-40(14-16-41)19-22-3-9-27(10-4-22)42-12-11-29(43)37-33(42)46/h3-10,18,25-26,36H,11-17,19-21H2,1-2H3,(H,37,43,46)/t25-,26+/m0/s1
InChIKeyUIEIKXOPCJYYDB-IZZNHLLZSA-N
XLogP2.85
TPSA123.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.63
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

1-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione
CID 170979696
1-[3-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione
CID 170979471
3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione
CID 170979935
3-[4-[4-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 170978346
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
3-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione
CID 170978829
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
3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 170979623
3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione
CID 170978465
3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione
CID 170980163
3-[6-[[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170979986
3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione
CID 170978255

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione (CID 170979562) is 1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCN(Cc4ccc(N5CCC(=O)NC5=O)cc4)CC3)cc2)C1.
What is the InChIKey of 1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is UIEIKXOPCJYYDB-IZZNHLLZSA-N. The full InChI is InChI=1S/C33H39BrN8O4/c1-38-20-25(17-26(21-38)36-28-18-35-39(2)32(45)30(28)34)23-5-7-24(8-6-23)31(44)41-15-13-40(14-16-41)19-22-3-9-27(10-4-22)42-12-11-29(43)37-33(42)46/h3-10,18,25-26,36H,11-17,19-21H2,1-2H3,(H,37,43,46)/t25-,26+/m0/s1.
What are the key properties of 1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione?
1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 691.63 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170979562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).