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

C27H28BrN5O2 — CID 25103251

IUPAC1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(CN3CCN(Cc4ccccc4)CC3)c3ccc(Br)cc3n2)C1=O
InChIInChI=1S/C27H28BrN5O2/c1-18-19(2)27(35)33(26(18)34)30-25-14-21(23-9-8-22(28)15-24(23)29-25)17-32-12-10-31(11-13-32)16-20-6-4-3-5-7-20/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,29,30)
InChIKeyBHIPOQYVODCYCR-UHFFFAOYSA-N
MW534.46 g/mol
LogP4.35
Rot. Bonds6

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

1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 25103251) has the molecular formula C27H28BrN5O2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
PubChem CID25103251
Molecular FormulaC27H28BrN5O2
Molecular Weight534.46 g/mol
Exact Mass533.14
IUPAC Name1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(CN3CCN(Cc4ccccc4)CC3)c3ccc(Br)cc3n2)C1=O
InChIInChI=1S/C27H28BrN5O2/c1-18-19(2)27(35)33(26(18)34)30-25-14-21(23-9-8-22(28)15-24(23)29-25)17-32-12-10-31(11-13-32)16-20-6-4-3-5-7-20/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,29,30)
InChIKeyBHIPOQYVODCYCR-UHFFFAOYSA-N
XLogP4.35
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 54.35
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-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione (CID 25103251) is 1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Nc2cc(CN3CCN(Cc4ccccc4)CC3)c3ccc(Br)cc3n2)C1=O.
What is the InChIKey of 1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is BHIPOQYVODCYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O2/c1-18-19(2)27(35)33(26(18)34)30-25-14-21(23-9-8-22(28)15-24(23)29-25)17-32-12-10-31(11-13-32)16-20-6-4-3-5-7-20/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,29,30).
What are the key properties of 1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?
1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 534.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-benzylpiperazin-1-yl)methyl]-7-bromoquinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 25103251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).