1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C24H23N5O3 — CID 153179425

IUPAC1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1cnc(C)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12
InChIInChI=1S/C24H23N5O3/c1-15-21-20(19(32-2)14-26-15)18(13-27-21)22(30)24(31)29-11-9-28(10-12-29)23-17-6-4-3-5-16(17)7-8-25-23/h3-8,13-14,27H,9-12H2,1-2H3
InChIKeyWFWAWVXPMNYTRL-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.96
Rot. Bonds4

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

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 153179425) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID153179425
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1cnc(C)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12
InChIInChI=1S/C24H23N5O3/c1-15-21-20(19(32-2)14-26-15)18(13-27-21)22(30)24(31)29-11-9-28(10-12-29)23-17-6-4-3-5-16(17)7-8-25-23/h3-8,13-14,27H,9-12H2,1-2H3
InChIKeyWFWAWVXPMNYTRL-UHFFFAOYSA-N
XLogP2.96
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione with MolForge

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Related Compounds

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 5279754
1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
CID 142987043
methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate
CID 5279769
1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
CID 5279788
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 5279759
2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid
CID 88928359
1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279800
ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 24874923
1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 71199082
1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
CID 142987062
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 58270141
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 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) is 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is COc1cnc(C)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12.
What is the InChIKey of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is WFWAWVXPMNYTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-15-21-20(19(32-2)14-26-15)18(13-27-21)22(30)24(31)29-11-9-28(10-12-29)23-17-6-4-3-5-16(17)7-8-25-23/h3-8,13-14,27H,9-12H2,1-2H3.
What are the key properties of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 429.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 153179425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).