(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate

C23H23ClN3O5- — CID 2038472

IUPAC(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
SMILESO=C([O-])C12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H24ClN3O5/c24-19-16(26-15-1-2-17-18(6-15)32-4-3-31-17)11-25-27(20(19)28)23-9-13-5-14(10-23)8-22(7-13,12-23)21(29)30/h1-2,6,11,13-14,26H,3-5,7-10,12H2,(H,29,30)/p-1/t13-,14+,22?,23?
InChIKeyRRCXMBPBWLMHDL-KCTCVGQSSA-M
MW456.91 g/mol
LogP2.46
Rot. Bonds4

About (5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate

(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate (PubChem CID 2038472) has the molecular formula C23H23ClN3O5- and a molecular weight of 456.91 g/mol. Its IUPAC name is (5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate.

Molecular Properties

Compound Name(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
PubChem CID2038472
Molecular FormulaC23H23ClN3O5-
Molecular Weight456.91 g/mol
Exact Mass456.13
IUPAC Name(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
SMILESO=C([O-])C12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H24ClN3O5/c24-19-16(26-15-1-2-17-18(6-15)32-4-3-31-17)11-25-27(20(19)28)23-9-13-5-14(10-23)8-22(7-13,12-23)21(29)30/h1-2,6,11,13-14,26H,3-5,7-10,12H2,(H,29,30)/p-1/t13-,14+,22?,23?
InChIKeyRRCXMBPBWLMHDL-KCTCVGQSSA-M
XLogP2.46
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 4886429
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-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one
CID 7376486
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029765
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-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98113392
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
(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029933
2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169350
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate?
The IUPAC name of (5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate (CID 2038472) is (5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate.
What is the SMILES notation for (5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate?
The canonical SMILES for (5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate is O=C([O-])C12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2.
What is the InChIKey of (5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate?
The InChIKey is RRCXMBPBWLMHDL-KCTCVGQSSA-M. The full InChI is InChI=1S/C23H24ClN3O5/c24-19-16(26-15-1-2-17-18(6-15)32-4-3-31-17)11-25-27(20(19)28)23-9-13-5-14(10-23)8-22(7-13,12-23)21(29)30/h1-2,6,11,13-14,26H,3-5,7-10,12H2,(H,29,30)/p-1/t13-,14+,22?,23?.
What are the key properties of (5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate?
(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate has a molecular weight of 456.91 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate is sourced from PubChem (CID 2038472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).