2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

C24H28ClN3O4 — CID 4859480

IUPAC2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCOc1ccccc1CNc1cnn(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C24H28ClN3O4/c1-32-19-5-3-2-4-17(19)12-26-18-13-27-28(22(31)21(18)25)24-9-15-6-16(10-24)8-23(7-15,14-24)11-20(29)30/h2-5,13,15-16,26H,6-12,14H2,1H3,(H,29,30)
InChIKeyRSUPJHWAEFBYSQ-UHFFFAOYSA-N
MW457.96 g/mol
LogP4.29
Rot. Bonds7

About 2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 4859480) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is 2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID4859480
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCOc1ccccc1CNc1cnn(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C24H28ClN3O4/c1-32-19-5-3-2-4-17(19)12-26-18-13-27-28(22(31)21(18)25)24-9-15-6-16(10-24)8-23(7-15,14-24)11-20(29)30/h2-5,13,15-16,26H,6-12,14H2,1H3,(H,29,30)
InChIKeyRSUPJHWAEFBYSQ-UHFFFAOYSA-N
XLogP4.29
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

{3-[4-[(1,3-benzodioxol-5-ylmethyl)amino]-5-chloro-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194158
3-(4-{[(2H-1,3-Benzodioxol-5-YL)methyl]amino}-5-chloro-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-1-carboxylic acid
CID 4889593
1-(5-Chloro-4-{[(2-methoxyphenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-2-carboxylic acid
CID 4890769
3-{5-Chloro-4-[(4-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 4887834
1-{5-Chloro-4-[(3-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-2-carboxylic acid
CID 4891859
(3-{5-chloro-4-[(3-methoxyphenyl)amino]-6-oxopyridazin-1(6H)-yl}tricyclo[3.3.1.1~3,7~]dec-1-yl)acetic acid
CID 4895679
1-(5-Chloro-4-{[(3-methoxyphenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-2-carboxylic acid
CID 4971691
2-(3-{5-Chloro-4-[(2-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 4972202
2-(Adamantan-1-YL)-4-chloro-5-{[(2-methoxyphenyl)methyl]amino}-2,3-dihydropyridazin-3-one
CID 7416511
2-(Adamantan-1-YL)-4-chloro-5-{[(3-methoxyphenyl)methyl]amino}-2,3-dihydropyridazin-3-one
CID 7418084
2-(3-{5-Chloro-4-[(4-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108604
2-(Adamantan-1-YL)-4-chloro-5-{[(2,5-dimethoxyphenyl)methyl]amino}-2,3-dihydropyridazin-3-one
CID 20108657

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 4859480) is 2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is COc1ccccc1CNc1cnn(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is RSUPJHWAEFBYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-32-19-5-3-2-4-17(19)12-26-18-13-27-28(22(31)21(18)25)24-9-15-6-16(10-24)8-23(7-15,14-24)11-20(29)30/h2-5,13,15-16,26H,6-12,14H2,1H3,(H,29,30).
What are the key properties of 2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 457.96 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 4859480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).