1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione

C27H26BrN5O3 — CID 25103374

IUPAC1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)c4ccccc4)CC3)c3ccc(Br)cc3n2)C1=O
InChIInChI=1S/C27H26BrN5O3/c1-17-18(2)26(35)33(25(17)34)30-24-14-20(22-9-8-21(28)15-23(22)29-24)16-31-10-12-32(13-11-31)27(36)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,30)
InChIKeyGTXTYYHXSNFRSM-UHFFFAOYSA-N
MW548.44 g/mol
LogP3.99
Rot. Bonds5

About 1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione

1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 25103374) has the molecular formula C27H26BrN5O3 and a molecular weight of 548.44 g/mol. Its IUPAC name is 1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
PubChem CID25103374
Molecular FormulaC27H26BrN5O3
Molecular Weight548.44 g/mol
Exact Mass547.12
IUPAC Name1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)c4ccccc4)CC3)c3ccc(Br)cc3n2)C1=O
InChIInChI=1S/C27H26BrN5O3/c1-17-18(2)26(35)33(25(17)34)30-24-14-20(22-9-8-21(28)15-23(22)29-24)16-31-10-12-32(13-11-31)27(36)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,30)
InChIKeyGTXTYYHXSNFRSM-UHFFFAOYSA-N
XLogP3.99
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione (CID 25103374) is 1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)c4ccccc4)CC3)c3ccc(Br)cc3n2)C1=O.
What is the InChIKey of 1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is GTXTYYHXSNFRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O3/c1-17-18(2)26(35)33(25(17)34)30-24-14-20(22-9-8-21(28)15-23(22)29-24)16-31-10-12-32(13-11-31)27(36)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,30).
What are the key properties of 1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 548.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-benzoylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 25103374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).