[(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea

C28H22Cl2N10O6 — CID 136774489

About [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea

[(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea (PubChem CID 136774489) has the molecular formula C28H22Cl2N10O6 and a molecular weight of 665.45 g/mol. Its IUPAC name is [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea.

Molecular Properties

• Compound Name: [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea
• PubChem CID: 136774489
• Molecular Formula: C28H22Cl2N10O6
• Molecular Weight: 665.45 g/mol
• Exact Mass: 664.11
• IUPAC Name: [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea
• SMILES: NC(=O)N/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)/C(=N/NC(N)=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
• InChI: InChI=1S/C28H22Cl2N10O6/c29-13-5-7-15-17(9-13)35-25(43)21(33-15)19(37-39-27(31)45)23(41)11-1-2-12(4-3-11)24(42)20(38-40-28(32)46)22-26(44)36-18-10-14(30)6-8-16(18)34-22/h1-10,23-24,41-42H,(H,35,43)(H,36,44)(H3,31,39,45)(H3,32,40,46)/b37-19-,38-20+/t23-,24+/m1/s1
• InChIKey: GBGOOQWPSMYIHA-RREGGUGOSA-N
• XLogP: 1.68
• TPSA: 266.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.45
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea?

The IUPAC name of [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea (CID 136774489) is [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea.

What is the SMILES notation for [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea?

The canonical SMILES for [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea is NC(=O)N/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)/C(=N/NC(N)=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1.

What is the InChIKey of [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea?

The InChIKey is GBGOOQWPSMYIHA-RREGGUGOSA-N. The full InChI is InChI=1S/C28H22Cl2N10O6/c29-13-5-7-15-17(9-13)35-25(43)21(33-15)19(37-39-27(31)45)23(41)11-1-2-12(4-3-11)24(42)20(38-40-28(32)46)22-26(44)36-18-10-14(30)6-8-16(18)34-22/h1-10,23-24,41-42H,(H,35,43)(H,36,44)(H3,31,39,45)(H3,32,40,46)/b37-19-,38-20+/t23-,24+/m1/s1.

What are the key properties of [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea?

[(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea has a molecular weight of 665.45 g/mol, XLogP of 1.68, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea is sourced from PubChem (CID 136774489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).