(5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

C23H24ClN3O5 — CID 6354771

IUPAC(5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@H](C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H24ClN3O5/c24-19-16(25-9-13-1-2-17-18(4-13)32-12-31-17)10-26-27(20(19)28)23-7-14-3-15(8-23)6-22(5-14,11-23)21(29)30/h1-2,4,10,14-15,25H,3,5-9,11-12H2,(H,29,30)/t14-,15-,22?,23?/m1/s1
InChIKeyAFAMMQVMYCWOBJ-KKQCZIFWSA-N
MW457.91 g/mol
LogP3.62
Rot. Bonds5

About (5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

(5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 6354771) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is (5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID6354771
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name(5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@H](C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H24ClN3O5/c24-19-16(25-9-13-1-2-17-18(4-13)32-12-31-17)10-26-27(20(19)28)23-7-14-3-15(8-23)6-22(5-14,11-23)21(29)30/h1-2,4,10,14-15,25H,3,5-9,11-12H2,(H,29,30)/t14-,15-,22?,23?/m1/s1
InChIKeyAFAMMQVMYCWOBJ-KKQCZIFWSA-N
XLogP3.62
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of (5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 6354771) is (5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for (5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@H](C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2.
What is the InChIKey of (5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is AFAMMQVMYCWOBJ-KKQCZIFWSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c24-19-16(25-9-13-1-2-17-18(4-13)32-12-31-17)10-26-27(20(19)28)23-7-14-3-15(8-23)6-22(5-14,11-23)21(29)30/h1-2,4,10,14-15,25H,3,5-9,11-12H2,(H,29,30)/t14-,15-,22?,23?/m1/s1.
What are the key properties of (5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
(5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 457.91 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 6354771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).