N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide

C23H27ClN4O2 — CID 4886543

IUPACN-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
SMILESCC(=O)NC12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H27ClN4O2/c1-15(29)27-22-8-17-7-18(9-22)11-23(10-17,14-22)28-21(30)20(24)19(13-26-28)25-12-16-5-3-2-4-6-16/h2-6,13,17-18,25H,7-12,14H2,1H3,(H,27,29)
InChIKeyVEHFNSIIBBAEQH-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.69
Rot. Bonds5

About N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide

N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide (PubChem CID 4886543) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
PubChem CID4886543
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC NameN-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
SMILESCC(=O)NC12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H27ClN4O2/c1-15(29)27-22-8-17-7-18(9-22)11-23(10-17,14-22)28-21(30)20(24)19(13-26-28)25-12-16-5-3-2-4-6-16/h2-6,13,17-18,25H,7-12,14H2,1H3,(H,27,29)
InChIKeyVEHFNSIIBBAEQH-UHFFFAOYSA-N
XLogP3.69
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-Adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]-3-pyridazinone
CID 7416707
2-(1-adamantyl)-4-chloro-5-[(2-chlorobenzyl)amino]pyridazin-3(2H)-one
CID 12004746
2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3(2H)-one
CID 12005051
2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorobenzyl)amino]pyridazin-3(2H)-one
CID 12005194
2-(1-adamantyl)-4-chloro-5-[(4-methylbenzyl)amino]pyridazin-3(2H)-one
CID 7474059
2-Tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one
CID 24864464
5-(benzylamino)-2-(tert-butyl)-4-chloropyridazin-3(2H)-one
CID 13853847
N-{3-[5-chloro-4-[(4-fluorophenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetamide
CID 46248915
N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
CID 92656778
2-(adamantan-1-yl)-4-chloro-5-(3-methylanilino)pyridazin-3(2H)-one
CID 7401963
2-(adamantan-1-yl)-5-anilino-4-chloropyridazin-3(2H)-one
CID 7411891
N-(4-{[1-(Adamantan-1-YL)-5-chloro-6-oxo-1,6-dihydropyridazin-4-YL]amino}phenyl)acetamide
CID 7411910

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
The IUPAC name of N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide (CID 4886543) is N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide.
What is the SMILES notation for N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
The canonical SMILES for N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide is CC(=O)NC12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
The InChIKey is VEHFNSIIBBAEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-15(29)27-22-8-17-7-18(9-22)11-23(10-17,14-22)28-21(30)20(24)19(13-26-28)25-12-16-5-3-2-4-6-16/h2-6,13,17-18,25H,7-12,14H2,1H3,(H,27,29).
What are the key properties of N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide has a molecular weight of 426.95 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide is sourced from PubChem (CID 4886543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).