4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide

C24H32N4O4 — CID 110130636

IUPAC4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide
SMILESCCN(C(=O)Cn1nc(C)ccc1=O)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1
InChIInChI=1S/C24H32N4O4/c1-5-27(23(30)15-28-22(29)11-6-17(4)26-28)20-12-13-32-21(14-20)18-7-9-19(10-8-18)24(31)25-16(2)3/h6-11,16,20-21H,5,12-15H2,1-4H3,(H,25,31)/t20-,21+/m1/s1
InChIKeyXTZPNQZHQIQKHW-RTWAWAEBSA-N
MW440.54 g/mol
LogP2.46
Rot. Bonds7

About 4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide

4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide (PubChem CID 110130636) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide
PubChem CID110130636
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide
SMILESCCN(C(=O)Cn1nc(C)ccc1=O)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1
InChIInChI=1S/C24H32N4O4/c1-5-27(23(30)15-28-22(29)11-6-17(4)26-28)20-12-13-32-21(14-20)18-7-9-19(10-8-18)24(31)25-16(2)3/h6-11,16,20-21H,5,12-15H2,1-4H3,(H,25,31)/t20-,21+/m1/s1
InChIKeyXTZPNQZHQIQKHW-RTWAWAEBSA-N
XLogP2.46
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide (CID 110130636) is 4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide is CCN(C(=O)Cn1nc(C)ccc1=O)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1.
What is the InChIKey of 4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide?
The InChIKey is XTZPNQZHQIQKHW-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-5-27(23(30)15-28-22(29)11-6-17(4)26-28)20-12-13-32-21(14-20)18-7-9-19(10-8-18)24(31)25-16(2)3/h6-11,16,20-21H,5,12-15H2,1-4H3,(H,25,31)/t20-,21+/m1/s1.
What are the key properties of 4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide?
4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide has a molecular weight of 440.54 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 110130636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).