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

C54H48N8O6 — CID 5495812

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nc(-c3ccccc3)ccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(-c3ccccc3)c12
InChIInChI=1S/2C27H24N4O3/c1-18-17-30(26(33)20-10-6-3-7-11-20)14-15-31(18)27(34)24(32)22-16-28-25-21(22)12-13-23(29-25)19-8-4-2-5-9-19;1-18-17-30(26(33)20-10-6-3-7-11-20)14-15-31(18)27(34)24(32)22-16-29-25-23(22)21(12-13-28-25)19-8-4-2-5-9-19/h2*2-13,16,18H,14-15,17H2,1H3,(H,28,29)/t2*18-/m11/s1
InChIKeyHJCDMFHVKNGUEM-BJRQBULFSA-N
MW905.03 g/mol
LogP7.57
Rot. Bonds8

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 5495812) has the molecular formula C54H48N8O6 and a molecular weight of 905.03 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-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-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID5495812
Molecular FormulaC54H48N8O6
Molecular Weight905.03 g/mol
Exact Mass904.37
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nc(-c3ccccc3)ccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(-c3ccccc3)c12
InChIInChI=1S/2C27H24N4O3/c1-18-17-30(26(33)20-10-6-3-7-11-20)14-15-31(18)27(34)24(32)22-16-28-25-21(22)12-13-23(29-25)19-8-4-2-5-9-19;1-18-17-30(26(33)20-10-6-3-7-11-20)14-15-31(18)27(34)24(32)22-16-29-25-23(22)21(12-13-28-25)19-8-4-2-5-9-19/h2*2-13,16,18H,14-15,17H2,1H3,(H,28,29)/t2*18-/m11/s1
InChIKeyHJCDMFHVKNGUEM-BJRQBULFSA-N
XLogP7.57
TPSA172.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.03
LogP ≤ 57.57
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-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione with MolForge

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Related Compounds

1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507883
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
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507916
Piperazine, 4-benzoyl-1-(1,2-dioxo-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-2-methyl-, (2R)-
CID 5495793
1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495796
Piperazine, 4-benzoyl-1-(1,2-dioxo-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-2-methyl-, (2S)-
CID 5495798

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-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-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (CID 5495812) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-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-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-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-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nc(-c3ccccc3)ccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(-c3ccccc3)c12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is HJCDMFHVKNGUEM-BJRQBULFSA-N. The full InChI is InChI=1S/2C27H24N4O3/c1-18-17-30(26(33)20-10-6-3-7-11-20)14-15-31(18)27(34)24(32)22-16-28-25-21(22)12-13-23(29-25)19-8-4-2-5-9-19;1-18-17-30(26(33)20-10-6-3-7-11-20)14-15-31(18)27(34)24(32)22-16-29-25-23(22)21(12-13-28-25)19-8-4-2-5-9-19/h2*2-13,16,18H,14-15,17H2,1H3,(H,28,29)/t2*18-/m11/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 905.03 g/mol, XLogP of 7.57, 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-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 5495812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).