5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one

C26H36N4O5S — CID 171823762

IUPAC5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one
SMILESCc1ccc(N(C2CCC(n3ncc(NC[C@@H]4COCCS4(=O)=O)c(C)c3=O)CC2)C2COC2)cc1
InChIInChI=1S/C26H36N4O5S/c1-18-3-5-20(6-4-18)29(23-15-35-16-23)21-7-9-22(10-8-21)30-26(31)19(2)25(14-28-30)27-13-24-17-34-11-12-36(24,32)33/h3-6,14,21-24,27H,7-13,15-17H2,1-2H3/t21?,22?,24-/m1/s1
InChIKeyBKGQYWVJZHUUHH-UBVWURDFSA-N
MW516.66 g/mol
LogP2.47
Rot. Bonds7

About 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one

5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one (PubChem CID 171823762) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one
PubChem CID171823762
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one
SMILESCc1ccc(N(C2CCC(n3ncc(NC[C@@H]4COCCS4(=O)=O)c(C)c3=O)CC2)C2COC2)cc1
InChIInChI=1S/C26H36N4O5S/c1-18-3-5-20(6-4-18)29(23-15-35-16-23)21-7-9-22(10-8-21)30-26(31)19(2)25(14-28-30)27-13-24-17-34-11-12-36(24,32)33/h3-6,14,21-24,27H,7-13,15-17H2,1-2H3/t21?,22?,24-/m1/s1
InChIKeyBKGQYWVJZHUUHH-UBVWURDFSA-N
XLogP2.47
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one?
The IUPAC name of 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one (CID 171823762) is 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one.
What is the SMILES notation for 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one?
The canonical SMILES for 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one is Cc1ccc(N(C2CCC(n3ncc(NC[C@@H]4COCCS4(=O)=O)c(C)c3=O)CC2)C2COC2)cc1.
What is the InChIKey of 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one?
The InChIKey is BKGQYWVJZHUUHH-UBVWURDFSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-18-3-5-20(6-4-18)29(23-15-35-16-23)21-7-9-22(10-8-21)30-26(31)19(2)25(14-28-30)27-13-24-17-34-11-12-36(24,32)33/h3-6,14,21-24,27H,7-13,15-17H2,1-2H3/t21?,22?,24-/m1/s1.
What are the key properties of 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one?
5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one has a molecular weight of 516.66 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one is sourced from PubChem (CID 171823762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).