7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one

C30H28Cl2N8O4 — CID 135499257

IUPAC7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one
SMILESCN(C)/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc(C(O)/C(=N\N(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C30H28Cl2N8O4/c1-39(2)37-23(25-29(43)35-21-13-17(31)9-11-19(21)33-25)27(41)15-5-7-16(8-6-15)28(42)24(38-40(3)4)26-30(44)36-22-14-18(32)10-12-20(22)34-26/h5-14,27-28,41-42H,1-4H3,(H,35,43)(H,36,44)/b37-23-,38-24-
InChIKeyODDGDVRRPZHEGY-PXDBBHOGSA-N
MW635.51 g/mol
LogP3.46
Rot. Bonds8

About 7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one

7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one (PubChem CID 135499257) has the molecular formula C30H28Cl2N8O4 and a molecular weight of 635.51 g/mol. Its IUPAC name is 7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one
PubChem CID135499257
Molecular FormulaC30H28Cl2N8O4
Molecular Weight635.51 g/mol
Exact Mass634.16
IUPAC Name7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one
SMILESCN(C)/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc(C(O)/C(=N\N(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C30H28Cl2N8O4/c1-39(2)37-23(25-29(43)35-21-13-17(31)9-11-19(21)33-25)27(41)15-5-7-16(8-6-15)28(42)24(38-40(3)4)26-30(44)36-22-14-18(32)10-12-20(22)34-26/h5-14,27-28,41-42H,1-4H3,(H,35,43)(H,36,44)/b37-23-,38-24-
InChIKeyODDGDVRRPZHEGY-PXDBBHOGSA-N
XLogP3.46
TPSA163.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.51
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one?
The IUPAC name of 7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one (CID 135499257) is 7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one is CN(C)/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc(C(O)/C(=N\N(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1.
What is the InChIKey of 7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one?
The InChIKey is ODDGDVRRPZHEGY-PXDBBHOGSA-N. The full InChI is InChI=1S/C30H28Cl2N8O4/c1-39(2)37-23(25-29(43)35-21-13-17(31)9-11-19(21)33-25)27(41)15-5-7-16(8-6-15)28(42)24(38-40(3)4)26-30(44)36-22-14-18(32)10-12-20(22)34-26/h5-14,27-28,41-42H,1-4H3,(H,35,43)(H,36,44)/b37-23-,38-24-.
What are the key properties of 7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one?
7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one has a molecular weight of 635.51 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(Z)-C-[[4-[(2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 135499257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).