1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C28H26N4O4 — CID 5280226

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1ccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)cc1
InChIInChI=1S/C28H26N4O4/c1-18-17-31(27(34)20-6-4-3-5-7-20)14-15-32(18)28(35)26(33)23-16-30-24-22(12-13-29-25(23)24)19-8-10-21(36-2)11-9-19/h3-13,16,18,30H,14-15,17H2,1-2H3/t18-/m1/s1
InChIKeyIOPJXAZBGZTRBA-GOSISDBHSA-N
MW482.54 g/mol
LogP3.79
Rot. Bonds5

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280226) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID5280226
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1ccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)cc1
InChIInChI=1S/C28H26N4O4/c1-18-17-31(27(34)20-6-4-3-5-7-20)14-15-32(18)28(35)26(33)23-16-30-24-22(12-13-29-25(23)24)19-8-10-21(36-2)11-9-19/h3-13,16,18,30H,14-15,17H2,1-2H3/t18-/m1/s1
InChIKeyIOPJXAZBGZTRBA-GOSISDBHSA-N
XLogP3.79
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.79
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-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 5280226) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is COc1ccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)cc1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is IOPJXAZBGZTRBA-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-18-17-31(27(34)20-6-4-3-5-7-20)14-15-32(18)28(35)26(33)23-16-30-24-22(12-13-29-25(23)24)19-8-10-21(36-2)11-9-19/h3-13,16,18,30H,14-15,17H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 482.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).