1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one

C23H26ClN5O4 — CID 130210982

IUPAC1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one
SMILESCOc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2c1
InChIInChI=1S/C23H26ClN5O4/c1-33-18-3-5-20-22(13-18)28(23(30)15-26-20)11-10-27-8-6-17(7-9-27)25-14-16-2-4-19(24)21(12-16)29(31)32/h2-5,12-13,15,17,25H,6-11,14H2,1H3
InChIKeyKOGINHVKPGVDAJ-UHFFFAOYSA-N
MW471.95 g/mol
LogP3.22
Rot. Bonds8

About 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one

1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one (PubChem CID 130210982) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one.

Molecular Properties

Compound Name1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one
PubChem CID130210982
Molecular FormulaC23H26ClN5O4
Molecular Weight471.95 g/mol
Exact Mass471.17
IUPAC Name1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one
SMILESCOc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2c1
InChIInChI=1S/C23H26ClN5O4/c1-33-18-3-5-20-22(13-18)28(23(30)15-26-20)11-10-27-8-6-17(7-9-27)25-14-16-2-4-19(24)21(12-16)29(31)32/h2-5,12-13,15,17,25H,6-11,14H2,1H3
InChIKeyKOGINHVKPGVDAJ-UHFFFAOYSA-N
XLogP3.22
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-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

1-[2-[4-[(3,4-dichlorophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;hydrochloride
CID 68856388
1-[2-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one
CID 59398079
1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;hydrochloride
CID 68853701
1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride
CID 67538574
6-[[[1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 59398425
1-[2-[4-[(4-amino-3-fluorophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 143586098
2-fluoro-5-[[[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]benzonitrile
CID 68735240
1-[2-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one;hydrochloride
CID 67538741
1-[2-[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;hydrochloride
CID 68854977
[1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl] N-tert-butylcarbamate
CID 123961295
1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methyl-1,5-naphthyridin-2-one
CID 162093897
7-methoxy-1-[3-[4-[(6-methyl-3-pyridinyl)methylamino]cyclohexyl]propyl]quinoxalin-2-one
CID 163513504

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one?
The IUPAC name of 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one (CID 130210982) is 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one.
What is the SMILES notation for 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one?
The canonical SMILES for 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one is COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2c1.
What is the InChIKey of 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one?
The InChIKey is KOGINHVKPGVDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4/c1-33-18-3-5-20-22(13-18)28(23(30)15-26-20)11-10-27-8-6-17(7-9-27)25-14-16-2-4-19(24)21(12-16)29(31)32/h2-5,12-13,15,17,25H,6-11,14H2,1H3.
What are the key properties of 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one?
1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one has a molecular weight of 471.95 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-chloro-3-nitrophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one is sourced from PubChem (CID 130210982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).