1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol

C24H28N4O4 — CID 142981837

IUPAC1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol
SMILESCOc1nc2ccccc2cc1C(O)Cc1cc(CN2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H28N4O4/c1-26-9-11-27(12-10-26)16-17-7-8-22(28(30)31)19(13-17)15-23(29)20-14-18-5-3-4-6-21(18)25-24(20)32-2/h3-8,13-14,23,29H,9-12,15-16H2,1-2H3
InChIKeyGIICKVSPMBPYOC-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.18
Rot. Bonds7

About 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol

1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol (PubChem CID 142981837) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol
PubChem CID142981837
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol
SMILESCOc1nc2ccccc2cc1C(O)Cc1cc(CN2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H28N4O4/c1-26-9-11-27(12-10-26)16-17-7-8-22(28(30)31)19(13-17)15-23(29)20-14-18-5-3-4-6-21(18)25-24(20)32-2/h3-8,13-14,23,29H,9-12,15-16H2,1-2H3
InChIKeyGIICKVSPMBPYOC-UHFFFAOYSA-N
XLogP3.18
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol 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

2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline
CID 142981829
2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline
CID 11271626
2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone
CID 11168580
1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine
CID 163772976
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline
CID 11189704
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-methoxyquinoline
CID 56906629
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412
2-methoxy-3-[(E)-2-(5-methyl-2-nitrophenyl)ethenyl]quinoline
CID 11738716
2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methylquinoline
CID 56722322
2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol
CID 141062176
2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate
CID 129010643

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol?
The IUPAC name of 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol (CID 142981837) is 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol.
What is the SMILES notation for 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol?
The canonical SMILES for 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol is COc1nc2ccccc2cc1C(O)Cc1cc(CN2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol?
The InChIKey is GIICKVSPMBPYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-26-9-11-27(12-10-26)16-17-7-8-22(28(30)31)19(13-17)15-23(29)20-14-18-5-3-4-6-21(18)25-24(20)32-2/h3-8,13-14,23,29H,9-12,15-16H2,1-2H3.
What are the key properties of 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol?
1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol has a molecular weight of 436.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol is sourced from PubChem (CID 142981837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).