(4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one

C23H18N6O5 — CID 135640051

IUPAC(4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc4nncn4n3)C(=O)[C@@]12C
InChIInChI=1S/C23H18N6O5/c1-9-19(31)17(11(3)30)21-18(20(9)32)23(4)13(34-21)7-12-16(22(23)33)10(2)26-29(12)15-6-5-14-25-24-8-28(14)27-15/h5-8,31-32H,1-4H3/t23-/m0/s1
InChIKeyIGAVFNVNPHUKHD-QHCPKHFHSA-N
MW458.43 g/mol
LogP2.43
Rot. Bonds2

About (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one

(4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one (PubChem CID 135640051) has the molecular formula C23H18N6O5 and a molecular weight of 458.43 g/mol. Its IUPAC name is (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one.

Molecular Properties

Compound Name(4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one
PubChem CID135640051
Molecular FormulaC23H18N6O5
Molecular Weight458.43 g/mol
Exact Mass458.13
IUPAC Name(4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc4nncn4n3)C(=O)[C@@]12C
InChIInChI=1S/C23H18N6O5/c1-9-19(31)17(11(3)30)21-18(20(9)32)23(4)13(34-21)7-12-16(22(23)33)10(2)26-29(12)15-6-5-14-25-24-8-28(14)27-15/h5-8,31-32H,1-4H3/t23-/m0/s1
InChIKeyIGAVFNVNPHUKHD-QHCPKHFHSA-N
XLogP2.43
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one?
The IUPAC name of (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one (CID 135640051) is (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one.
What is the SMILES notation for (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one?
The canonical SMILES for (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one is CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc4nncn4n3)C(=O)[C@@]12C.
What is the InChIKey of (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one?
The InChIKey is IGAVFNVNPHUKHD-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18N6O5/c1-9-19(31)17(11(3)30)21-18(20(9)32)23(4)13(34-21)7-12-16(22(23)33)10(2)26-29(12)15-6-5-14-25-24-8-28(14)27-15/h5-8,31-32H,1-4H3/t23-/m0/s1.
What are the key properties of (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one?
(4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one has a molecular weight of 458.43 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-8-acetyl-5,7-dihydroxy-3,4a,6-trimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-[1]benzofuro[3,2-f]indazol-4-one is sourced from PubChem (CID 135640051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).