(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

C40H24N6O8S — CID 166787876

IUPAC(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Sc4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)nc7)cc6C5=O)cc4)cc2)C3=O)cn1
InChIInChI=1S/C40H24N6O8S/c41-33-15-7-25(19-43-33)53-39(51)21-1-13-29-31(17-21)37(49)45(35(29)47)23-3-9-27(10-4-23)55-28-11-5-24(6-12-28)46-36(48)30-14-2-22(18-32(30)38(46)50)40(52)54-26-8-16-34(42)44-20-26/h1-20H,(H2,41,43)(H2,42,44)
InChIKeyGJEVVPLZGMXZJS-UHFFFAOYSA-N
MW748.73 g/mol
LogP5.83
Rot. Bonds8

About (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 166787876) has the molecular formula C40H24N6O8S and a molecular weight of 748.73 g/mol. Its IUPAC name is (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID166787876
Molecular FormulaC40H24N6O8S
Molecular Weight748.73 g/mol
Exact Mass748.14
IUPAC Name(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Sc4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)nc7)cc6C5=O)cc4)cc2)C3=O)cn1
InChIInChI=1S/C40H24N6O8S/c41-33-15-7-25(19-43-33)53-39(51)21-1-13-29-31(17-21)37(49)45(35(29)47)23-3-9-27(10-4-23)55-28-11-5-24(6-12-28)46-36(48)30-14-2-22(18-32(30)38(46)50)40(52)54-26-8-16-34(42)44-20-26/h1-20H,(H2,41,43)(H2,42,44)
InChIKeyGJEVVPLZGMXZJS-UHFFFAOYSA-N
XLogP5.83
TPSA205.18 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.73
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 166787876) is (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Sc4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)nc7)cc6C5=O)cc4)cc2)C3=O)cn1.
What is the InChIKey of (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GJEVVPLZGMXZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6O8S/c41-33-15-7-25(19-43-33)53-39(51)21-1-13-29-31(17-21)37(49)45(35(29)47)23-3-9-27(10-4-23)55-28-11-5-24(6-12-28)46-36(48)30-14-2-22(18-32(30)38(46)50)40(52)54-26-8-16-34(42)44-20-26/h1-20H,(H2,41,43)(H2,42,44).
What are the key properties of (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
(6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 748.73 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl) 2-[4-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 166787876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).