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

C23H26ClN3O3 — CID 98113392

IUPAC2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C23H26ClN3O3/c1-14-2-4-17(5-3-14)26-18-12-25-27(21(30)20(18)24)23-9-15-6-16(10-23)8-22(7-15,13-23)11-19(28)29/h2-5,12,15-16,26H,6-11,13H2,1H3,(H,28,29)/t15-,16-,22?,23?/m0/s1
InChIKeyICVUBHLWKLCOEP-MTPGRUBUSA-N
MW427.93 g/mol
LogP4.72
Rot. Bonds5

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

2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 98113392) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID98113392
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C23H26ClN3O3/c1-14-2-4-17(5-3-14)26-18-12-25-27(21(30)20(18)24)23-9-15-6-16(10-23)8-22(7-15,13-23)11-19(28)29/h2-5,12,15-16,26H,6-11,13H2,1H3,(H,28,29)/t15-,16-,22?,23?/m0/s1
InChIKeyICVUBHLWKLCOEP-MTPGRUBUSA-N
XLogP4.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
CID 98169443
2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169274
2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169350
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
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-(2,3-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
N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
CID 46248915
2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 98113392) is 2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is Cc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1.
What is the InChIKey of 2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is ICVUBHLWKLCOEP-MTPGRUBUSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-14-2-4-17(5-3-14)26-18-12-25-27(21(30)20(18)24)23-9-15-6-16(10-23)8-22(7-15,13-23)11-19(28)29/h2-5,12,15-16,26H,6-11,13H2,1H3,(H,28,29)/t15-,16-,22?,23?/m0/s1.
What are the key properties of 2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 427.93 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 98113392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).