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

C33H39BrN8O4 — CID 170979471

IUPAC1-[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
SMILESCN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCN(Cc4cccc(N5CCC(=O)NC5=O)c4)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)23-6-8-24(9-7-23)31(44)41-14-12-40(13-15-41)19-22-4-3-5-27(16-22)42-11-10-29(43)37-33(42)46/h3-9,16,18,25-26,36H,10-15,17,19-21H2,1-2H3,(H,37,43,46)/t25-,26+/m0/s1
InChIKeyMSZHWTYHOFUDPX-IZZNHLLZSA-N
MW691.63 g/mol
LogP2.85
Rot. Bonds7

About 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

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 (PubChem CID 170979471) has the molecular formula C33H39BrN8O4 and a molecular weight of 691.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170979471
Molecular FormulaC33H39BrN8O4
Molecular Weight691.63 g/mol
Exact Mass690.23
IUPAC Name1-[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
SMILESCN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCN(Cc4cccc(N5CCC(=O)NC5=O)c4)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)23-6-8-24(9-7-23)31(44)41-14-12-40(13-15-41)19-22-4-3-5-27(16-22)42-11-10-29(43)37-33(42)46/h3-9,16,18,25-26,36H,10-15,17,19-21H2,1-2H3,(H,37,43,46)/t25-,26+/m0/s1
InChIKeyMSZHWTYHOFUDPX-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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCN(Cc4cccc(N5CCC(=O)NC5=O)c4)CC3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is MSZHWTYHOFUDPX-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)23-6-8-24(9-7-23)31(44)41-14-12-40(13-15-41)19-22-4-3-5-27(16-22)42-11-10-29(43)37-33(42)46/h3-9,16,18,25-26,36H,10-15,17,19-21H2,1-2H3,(H,37,43,46)/t25-,26+/m0/s1.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 170979471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).