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

C24H26ClN3O5 — CID 98190929

IUPAC2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C24H26ClN3O5/c25-21-17(27-16-1-2-18-19(6-16)33-4-3-32-18)12-26-28(22(21)31)24-9-14-5-15(10-24)8-23(7-14,13-24)11-20(29)30/h1-2,6,12,14-15,27H,3-5,7-11,13H2,(H,29,30)/t14-,15-,23?,24?/m0/s1
InChIKeyQGIQWKQZPHNJTQ-LRRHUSLNSA-N
MW471.94 g/mol
LogP4.18
Rot. Bonds5

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

2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 98190929) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is 2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID98190929
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C24H26ClN3O5/c25-21-17(27-16-1-2-18-19(6-16)33-4-3-32-18)12-26-28(22(21)31)24-9-14-5-15(10-24)8-23(7-14,13-24)11-20(29)30/h1-2,6,12,14-15,27H,3-5,7-11,13H2,(H,29,30)/t14-,15-,23?,24?/m0/s1
InChIKeyQGIQWKQZPHNJTQ-LRRHUSLNSA-N
XLogP4.18
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2038472
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 4886429
2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one
CID 7376486
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-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169350
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
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 35808688
(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029933

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 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) is 2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is O=C(O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is QGIQWKQZPHNJTQ-LRRHUSLNSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c25-21-17(27-16-1-2-18-19(6-16)33-4-3-32-18)12-26-28(22(21)31)24-9-14-5-15(10-24)8-23(7-14,13-24)11-20(29)30/h1-2,6,12,14-15,27H,3-5,7-11,13H2,(H,29,30)/t14-,15-,23?,24?/m0/s1.
What are the key properties of 2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 471.94 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 98190929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).