3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione

C28H28N6O3 — CID 72708285

IUPAC3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione
SMILESC=CCn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C28H28N6O3/c1-2-11-33-18-21(19-7-3-4-9-22(19)33)23-24(28(36)30-27(23)35)25-20-8-5-10-29-26(20)34(31-25)13-6-12-32-14-16-37-17-15-32/h2-5,7-10,18H,1,6,11-17H2,(H,30,35,36)
InChIKeyLROOHXOHTARELI-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.86
Rot. Bonds8

About 3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione

3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione (PubChem CID 72708285) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione
PubChem CID72708285
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione
SMILESC=CCn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C28H28N6O3/c1-2-11-33-18-21(19-7-3-4-9-22(19)33)23-24(28(36)30-27(23)35)25-20-8-5-10-29-26(20)34(31-25)13-6-12-32-14-16-37-17-15-32/h2-5,7-10,18H,1,6,11-17H2,(H,30,35,36)
InChIKeyLROOHXOHTARELI-UHFFFAOYSA-N
XLogP2.86
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione (CID 72708285) is 3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione is C=CCn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is LROOHXOHTARELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-2-11-33-18-21(19-7-3-4-9-22(19)33)23-24(28(36)30-27(23)35)25-20-8-5-10-29-26(20)34(31-25)13-6-12-32-14-16-37-17-15-32/h2-5,7-10,18H,1,6,11-17H2,(H,30,35,36).
What are the key properties of 3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione?
3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 496.57 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-prop-2-enylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 72708285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).