N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide

C24H29ClN4O2 — CID 46248941

IUPACN-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide
SMILESCC(=O)NC12CC3CC(C1)CC(n1ncc(NC(C)c4ccccc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C24H29ClN4O2/c1-15(19-6-4-3-5-7-19)27-20-13-26-29(22(31)21(20)25)24-11-17-8-18(12-24)10-23(9-17,14-24)28-16(2)30/h3-7,13,15,17-18,27H,8-12,14H2,1-2H3,(H,28,30)
InChIKeyZCTCMVHXYXOZJY-UHFFFAOYSA-N
MW440.98 g/mol
LogP4.25
Rot. Bonds5

About N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide

N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide (PubChem CID 46248941) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide
PubChem CID46248941
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC NameN-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide
SMILESCC(=O)NC12CC3CC(C1)CC(n1ncc(NC(C)c4ccccc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C24H29ClN4O2/c1-15(19-6-4-3-5-7-19)27-20-13-26-29(22(31)21(20)25)24-11-17-8-18(12-24)10-23(9-17,14-24)28-16(2)30/h3-7,13,15,17-18,27H,8-12,14H2,1-2H3,(H,28,30)
InChIKeyZCTCMVHXYXOZJY-UHFFFAOYSA-N
XLogP4.25
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide?
The IUPAC name of N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide (CID 46248941) is N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide.
What is the SMILES notation for N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide?
The canonical SMILES for N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide is CC(=O)NC12CC3CC(C1)CC(n1ncc(NC(C)c4ccccc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide?
The InChIKey is ZCTCMVHXYXOZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-15(19-6-4-3-5-7-19)27-20-13-26-29(22(31)21(20)25)24-11-17-8-18(12-24)10-23(9-17,14-24)28-16(2)30/h3-7,13,15,17-18,27H,8-12,14H2,1-2H3,(H,28,30).
What are the key properties of N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide?
N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide has a molecular weight of 440.98 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-6-oxo-4-(1-phenylethylamino)pyridazin-1-yl]-1-adamantyl]acetamide is sourced from PubChem (CID 46248941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).