1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C22H24N4O4 — CID 71199082

IUPAC1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1ncc(OC)c2c(C(=O)C(=O)N3CCN(Cc4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H24N4O4/c1-29-17-13-24-21(30-2)19-18(17)16(12-23-19)20(27)22(28)26-10-8-25(9-11-26)14-15-6-4-3-5-7-15/h3-7,12-13,23H,8-11,14H2,1-2H3
InChIKeySYHCXXXMUIQFFX-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.11
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 71199082) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID71199082
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1ncc(OC)c2c(C(=O)C(=O)N3CCN(Cc4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H24N4O4/c1-29-17-13-24-21(30-2)19-18(17)16(12-23-19)20(27)22(28)26-10-8-25(9-11-26)14-15-6-4-3-5-7-15/h3-7,12-13,23H,8-11,14H2,1-2H3
InChIKeySYHCXXXMUIQFFX-UHFFFAOYSA-N
XLogP2.11
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 15955293
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
CID 143573427
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methoxyphenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
CID 5279874
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione
CID 5279926
4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile
CID 5279868
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 6321193
1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 162144068
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 153179425
tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
CID 59693943
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958756
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506247
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 71199082) is 1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(Cc4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is SYHCXXXMUIQFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-29-17-13-24-21(30-2)19-18(17)16(12-23-19)20(27)22(28)26-10-8-25(9-11-26)14-15-6-4-3-5-7-15/h3-7,12-13,23H,8-11,14H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 408.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 71199082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).