2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid

C24H26ClN3O5 — CID 4890633

IUPAC2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C24H26ClN3O5/c25-21-18(27-17-3-1-14(2-4-17)6-19(29)30)12-26-28(22(21)33)24-9-15-5-16(10-24)8-23(7-15,13-24)11-20(31)32/h1-4,12,15-16,27H,5-11,13H2,(H,29,30)(H,31,32)
InChIKeyFGXCNCFIRSIOBL-UHFFFAOYSA-N
MW471.94 g/mol
LogP4.04
Rot. Bonds7

About 2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid

2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid (PubChem CID 4890633) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is 2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid
PubChem CID4890633
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C24H26ClN3O5/c25-21-18(27-17-3-1-14(2-4-17)6-19(29)30)12-26-28(22(21)33)24-9-15-5-16(10-24)8-23(7-15,13-24)11-20(31)32/h1-4,12,15-16,27H,5-11,13H2,(H,29,30)(H,31,32)
InChIKeyFGXCNCFIRSIOBL-UHFFFAOYSA-N
XLogP4.04
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid (CID 4890633) is 2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1.
What is the InChIKey of 2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid?
The InChIKey is FGXCNCFIRSIOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c25-21-18(27-17-3-1-14(2-4-17)6-19(29)30)12-26-28(22(21)33)24-9-15-5-16(10-24)8-23(7-15,13-24)11-20(31)32/h1-4,12,15-16,27H,5-11,13H2,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid?
2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid has a molecular weight of 471.94 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[3-(carboxymethyl)-1-adamantyl]-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 4890633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).