1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C25H24N6O4 — CID 71026065

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1cnc(-c2ncccn2)c2c1C(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)CN2
InChIInChI=1S/C25H24N6O4/c1-35-18-15-29-21(23-26-8-5-9-27-23)20-19(18)17(14-28-20)22(32)25(34)31-12-10-30(11-13-31)24(33)16-6-3-2-4-7-16/h2-9,15,17,28H,10-14H2,1H3
InChIKeyOMIDTPGYPBNMQX-UHFFFAOYSA-N
MW472.51 g/mol
LogP1.61
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 71026065) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID71026065
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1cnc(-c2ncccn2)c2c1C(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)CN2
InChIInChI=1S/C25H24N6O4/c1-35-18-15-29-21(23-26-8-5-9-27-23)20-19(18)17(14-28-20)22(32)25(34)31-12-10-30(11-13-31)24(33)16-6-3-2-4-7-16/h2-9,15,17,28H,10-14H2,1H3
InChIKeyOMIDTPGYPBNMQX-UHFFFAOYSA-N
XLogP1.61
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione with MolForge

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Related Compounds

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde
CID 89200235
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 70917994
4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
CID 71120992
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 89099745
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione
CID 70842628
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 70899465
1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 70842630
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-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 70899449
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
1-[7-(1-benzofuran-2-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 70899467

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 71026065) is 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is COc1cnc(-c2ncccn2)c2c1C(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)CN2.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is OMIDTPGYPBNMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-35-18-15-29-21(23-26-8-5-9-27-23)20-19(18)17(14-28-20)22(32)25(34)31-12-10-30(11-13-31)24(33)16-6-3-2-4-7-16/h2-9,15,17,28H,10-14H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 472.51 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 71026065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).