1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C22H20N4O4 — CID 122187065

IUPAC1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESC=C1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(OC)nccc12
InChIInChI=1S/C22H20N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)17-12-24-18-16(17)8-9-23-20(18)30-2/h3-9,12,24H,1,10-11,13H2,2H3
InChIKeyQUQHSJVSRGGUJN-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.25
Rot. Bonds4

About 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 122187065) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID122187065
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESC=C1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(OC)nccc12
InChIInChI=1S/C22H20N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)17-12-24-18-16(17)8-9-23-20(18)30-2/h3-9,12,24H,1,10-11,13H2,2H3
InChIKeyQUQHSJVSRGGUJN-UHFFFAOYSA-N
XLogP2.25
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 122187065) is 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is C=C1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(OC)nccc12.
What is the InChIKey of 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is QUQHSJVSRGGUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)17-12-24-18-16(17)8-9-23-20(18)30-2/h3-9,12,24H,1,10-11,13H2,2H3.
What are the key properties of 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 404.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 122187065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).