1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C21H20N8O3 — CID 24874962

IUPAC1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12
InChIInChI=1S/C21H20N8O3/c1-32-16-7-8-22-19-17(16)15(13-23-19)18(30)20(31)27-9-11-28(12-10-27)21-24-25-26-29(21)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,22,23)
InChIKeyFYGOIMBZZFGGKI-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.08
Rot. Bonds5

About 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 24874962) has the molecular formula C21H20N8O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
PubChem CID24874962
Molecular FormulaC21H20N8O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12
InChIInChI=1S/C21H20N8O3/c1-32-16-7-8-22-19-17(16)15(13-23-19)18(30)20(31)27-9-11-28(12-10-27)21-24-25-26-29(21)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,22,23)
InChIKeyFYGOIMBZZFGGKI-UHFFFAOYSA-N
XLogP1.08
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 24874962) is 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is FYGOIMBZZFGGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O3/c1-32-16-7-8-22-19-17(16)15(13-23-19)18(30)20(31)27-9-11-28(12-10-27)21-24-25-26-29(21)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,22,23).
What are the key properties of 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 432.44 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 24874962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).