sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride

C27H27Cl2IN3NaO4 — CID 173198023

IUPACsodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride
SMILESCC(c1ccc(Cl)cc1N)N1C2C(=O)C=C(I)C=C2N(CCCCC(=O)O)C(=O)C1c1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C27H26Cl2IN3O4.Na.H/c1-15(20-10-9-18(29)12-21(20)31)33-25(16-5-7-17(28)8-6-16)27(37)32(11-3-2-4-24(35)36)22-13-19(30)14-23(34)26(22)33;;/h5-10,12-15,25-26H,2-4,11,31H2,1H3,(H,35,36);;/q;+1;-1
InChIKeyXFWPTPKACGJEOK-UHFFFAOYSA-N
MW678.33 g/mol
LogP3.05
Rot. Bonds8

About sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride

sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride (PubChem CID 173198023) has the molecular formula C27H27Cl2IN3NaO4 and a molecular weight of 678.33 g/mol. Its IUPAC name is sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride.

Molecular Properties

Compound Namesodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride
PubChem CID173198023
Molecular FormulaC27H27Cl2IN3NaO4
Molecular Weight678.33 g/mol
Exact Mass677.03
IUPAC Namesodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride
SMILESCC(c1ccc(Cl)cc1N)N1C2C(=O)C=C(I)C=C2N(CCCCC(=O)O)C(=O)C1c1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C27H26Cl2IN3O4.Na.H/c1-15(20-10-9-18(29)12-21(20)31)33-25(16-5-7-17(28)8-6-16)27(37)32(11-3-2-4-24(35)36)22-13-19(30)14-23(34)26(22)33;;/h5-10,12-15,25-26H,2-4,11,31H2,1H3,(H,35,36);;/q;+1;-1
InChIKeyXFWPTPKACGJEOK-UHFFFAOYSA-N
XLogP3.05
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid
CID 11952857
4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
CID 11952859
CID 69332483
CID 69332483
(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-morpholin-4-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
CID 11952782
(3S)-4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-oxo-2-piperazin-1-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
CID 69341026
4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione
CID 67556527
5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-3,7-diiodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
CID 67556830
6-[(2R,3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98377367
4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
CID 62213803
4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione
CID 11953139
6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98378645
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 28629042

Frequently Asked Questions

What is the IUPAC name of sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride?
The IUPAC name of sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride (CID 173198023) is sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride.
What is the SMILES notation for sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride?
The canonical SMILES for sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride is CC(c1ccc(Cl)cc1N)N1C2C(=O)C=C(I)C=C2N(CCCCC(=O)O)C(=O)C1c1ccc(Cl)cc1.[H-].[Na+].
What is the InChIKey of sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride?
The InChIKey is XFWPTPKACGJEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2IN3O4.Na.H/c1-15(20-10-9-18(29)12-21(20)31)33-25(16-5-7-17(28)8-6-16)27(37)32(11-3-2-4-24(35)36)22-13-19(30)14-23(34)26(22)33;;/h5-10,12-15,25-26H,2-4,11,31H2,1H3,(H,35,36);;/q;+1;-1.
What are the key properties of sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride?
sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride has a molecular weight of 678.33 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride is sourced from PubChem (CID 173198023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).