2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid

C22H24ClN3O3 — CID 98169443

IUPAC2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@H]3C[C@H](C1)CC(n1ncc(Nc4ccccc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H24ClN3O3/c23-19-17(25-16-4-2-1-3-5-16)12-24-26(20(19)29)22-9-14-6-15(10-22)8-21(7-14,13-22)11-18(27)28/h1-5,12,14-15,25H,6-11,13H2,(H,27,28)/t14-,15-,21?,22?/m1/s1
InChIKeyILZPHDJNNMINHR-ZNAOMFPMSA-N
MW413.91 g/mol
LogP4.41
Rot. Bonds5

About 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid

2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid (PubChem CID 98169443) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
PubChem CID98169443
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@H]3C[C@H](C1)CC(n1ncc(Nc4ccccc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H24ClN3O3/c23-19-17(25-16-4-2-1-3-5-16)12-24-26(20(19)29)22-9-14-6-15(10-22)8-21(7-14,13-22)11-18(27)28/h1-5,12,14-15,25H,6-11,13H2,(H,27,28)/t14-,15-,21?,22?/m1/s1
InChIKeyILZPHDJNNMINHR-ZNAOMFPMSA-N
XLogP4.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98113392
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169274
2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6358367
2-[(5S,7S)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169257
2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169350
2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98190929
2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6356638
2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 124766692
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98219138
N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
CID 46248915

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid (CID 98169443) is 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid is O=C(O)CC12C[C@H]3C[C@H](C1)CC(n1ncc(Nc4ccccc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid?
The InChIKey is ILZPHDJNNMINHR-ZNAOMFPMSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-19-17(25-16-4-2-1-3-5-16)12-24-26(20(19)29)22-9-14-6-15(10-22)8-21(7-14,13-22)11-18(27)28/h1-5,12,14-15,25H,6-11,13H2,(H,27,28)/t14-,15-,21?,22?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid?
2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid has a molecular weight of 413.91 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid is sourced from PubChem (CID 98169443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).