6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one

C25H29N3O4 — CID 67989763

IUPAC6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one
SMILESCc1cc2occ(CCCCN3CCN(c4cccc([N+](=O)[O-])c4)CC3)c(=O)c2cc1C
InChIInChI=1S/C25H29N3O4/c1-18-14-23-24(15-19(18)2)32-17-20(25(23)29)6-3-4-9-26-10-12-27(13-11-26)21-7-5-8-22(16-21)28(30)31/h5,7-8,14-17H,3-4,6,9-13H2,1-2H3
InChIKeyCBEAFBBETBFZCJ-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.46
Rot. Bonds7

About 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one

6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one (PubChem CID 67989763) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one.

Molecular Properties

Compound Name6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one
PubChem CID67989763
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one
SMILESCc1cc2occ(CCCCN3CCN(c4cccc([N+](=O)[O-])c4)CC3)c(=O)c2cc1C
InChIInChI=1S/C25H29N3O4/c1-18-14-23-24(15-19(18)2)32-17-20(25(23)29)6-3-4-9-26-10-12-27(13-11-26)21-7-5-8-22(16-21)28(30)31/h5,7-8,14-17H,3-4,6,9-13H2,1-2H3
InChIKeyCBEAFBBETBFZCJ-UHFFFAOYSA-N
XLogP4.46
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one
CID 51000678
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one
CID 51001825
N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide
CID 11539110
4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
CID 67014612
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
CID 22330152
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine
CID 112828801
1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone
CID 20600738

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one?
The IUPAC name of 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one (CID 67989763) is 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one.
What is the SMILES notation for 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one?
The canonical SMILES for 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one is Cc1cc2occ(CCCCN3CCN(c4cccc([N+](=O)[O-])c4)CC3)c(=O)c2cc1C.
What is the InChIKey of 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one?
The InChIKey is CBEAFBBETBFZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-18-14-23-24(15-19(18)2)32-17-20(25(23)29)6-3-4-9-26-10-12-27(13-11-26)21-7-5-8-22(16-21)28(30)31/h5,7-8,14-17H,3-4,6,9-13H2,1-2H3.
What are the key properties of 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one?
6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one has a molecular weight of 435.52 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one is sourced from PubChem (CID 67989763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).