1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

C46H44N8O6 — CID 5495814

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESC=Cc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2n1.C=Cc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIInChI=1S/2C23H22N4O3/c1-3-17-9-10-18-19(13-24-21(18)25-17)20(28)23(30)27-12-11-26(14-15(27)2)22(29)16-7-5-4-6-8-16;1-3-16-9-10-24-21-19(16)18(13-25-21)20(28)23(30)27-12-11-26(14-15(27)2)22(29)17-7-5-4-6-8-17/h2*3-10,13,15H,1,11-12,14H2,2H3,(H,24,25)/t2*15-/m11/s1
InChIKeyFPMSGUBANYIKRZ-PZYGRECOSA-N
MW804.91 g/mol
LogP5.52
Rot. Bonds8

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 5495814) has the molecular formula C46H44N8O6 and a molecular weight of 804.91 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID5495814
Molecular FormulaC46H44N8O6
Molecular Weight804.91 g/mol
Exact Mass804.34
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESC=Cc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2n1.C=Cc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIInChI=1S/2C23H22N4O3/c1-3-17-9-10-18-19(13-24-21(18)25-17)20(28)23(30)27-12-11-26(14-15(27)2)22(29)16-7-5-4-6-8-16;1-3-16-9-10-24-21-19(16)18(13-25-21)20(28)23(30)27-12-11-26(14-15(27)2)22(29)17-7-5-4-6-8-17/h2*3-10,13,15H,1,11-12,14H2,2H3,(H,24,25)/t2*15-/m11/s1
InChIKeyFPMSGUBANYIKRZ-PZYGRECOSA-N
XLogP5.52
TPSA172.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione with MolForge

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Related Compounds

Lerociclib
CID 86269224
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-pyridyl)-1H-indole-7-carboxamide
CID 507860
1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507883
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280164
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958791
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)-
CID 5327622
2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879
{5-[4-(Dimethylamino)piperidin-1-Yl]-1h-Imidazo[4,5-B]pyridin-2-Yl}[2-(Isoquinolin-4-Yl)pyridin-4-Yl]methanone
CID 49785477
1-(4-benzoylpiperazin-1-yl)-2-(4-pyrazin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 59729264
1-(4-benzoylpiperazin-1-yl)-2-[4-(2-pyridyl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 59729283
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 59729307

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (CID 5495814) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is C=Cc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2n1.C=Cc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is FPMSGUBANYIKRZ-PZYGRECOSA-N. The full InChI is InChI=1S/2C23H22N4O3/c1-3-17-9-10-18-19(13-24-21(18)25-17)20(28)23(30)27-12-11-26(14-15(27)2)22(29)16-7-5-4-6-8-16;1-3-16-9-10-24-21-19(16)18(13-25-21)20(28)23(30)27-12-11-26(14-15(27)2)22(29)17-7-5-4-6-8-17/h2*3-10,13,15H,1,11-12,14H2,2H3,(H,24,25)/t2*15-/m11/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 804.91 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 5495814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).