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

C26H26ClN3O3 — CID 27191182

IUPAC2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5ccccc5c4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C26H26ClN3O3/c27-23-21(29-20-6-5-18-3-1-2-4-19(18)8-20)14-28-30(24(23)33)26-11-16-7-17(12-26)10-25(9-16,15-26)13-22(31)32/h1-6,8,14,16-17,29H,7,9-13,15H2,(H,31,32)/t16-,17+,25?,26?
InChIKeyYYDPCZNAYOEUGS-PISAZTPISA-N
MW463.97 g/mol
LogP5.56
Rot. Bonds5

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

2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 27191182) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID27191182
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5ccccc5c4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C26H26ClN3O3/c27-23-21(29-20-6-5-18-3-1-2-4-19(18)8-20)14-28-30(24(23)33)26-11-16-7-17(12-26)10-25(9-16,15-26)13-22(31)32/h1-6,8,14,16-17,29H,7,9-13,15H2,(H,31,32)/t16-,17+,25?,26?
InChIKeyYYDPCZNAYOEUGS-PISAZTPISA-N
XLogP5.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 27191182) is 2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is O=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5ccccc5c4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is YYDPCZNAYOEUGS-PISAZTPISA-N. The full InChI is InChI=1S/C26H26ClN3O3/c27-23-21(29-20-6-5-18-3-1-2-4-19(18)8-20)14-28-30(24(23)33)26-11-16-7-17(12-26)10-25(9-16,15-26)13-22(31)32/h1-6,8,14,16-17,29H,7,9-13,15H2,(H,31,32)/t16-,17+,25?,26?.
What are the key properties of 2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 463.97 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 27191182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).