3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid

C27H27ClN4O5 — CID 175334385

About 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid

3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid (PubChem CID 175334385) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid
• PubChem CID: 175334385
• Molecular Formula: C27H27ClN4O5
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.17
• IUPAC Name: 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid
• SMILES: CN(C)CCn1c(=O)c(=O)n(CC2CN(C(=O)O)C2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)cc21
• InChI: InChI=1S/C27H27ClN4O5/c1-29(2)7-8-31-23-11-21(20-10-18(33)9-17-5-3-4-6-19(17)20)22(28)12-24(23)32(26(35)25(31)34)15-16-13-30(14-16)27(36)37/h3-6,9-12,16,33H,7-8,13-15H2,1-2H3,(H,36,37)
• InChIKey: RWOKPUZXQMFBHM-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 108.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid?

The IUPAC name of 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid (CID 175334385) is 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid is CN(C)CCn1c(=O)c(=O)n(CC2CN(C(=O)O)C2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)cc21.

What is the InChIKey of 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid?

The InChIKey is RWOKPUZXQMFBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c1-29(2)7-8-31-23-11-21(20-10-18(33)9-17-5-3-4-6-19(17)20)22(28)12-24(23)32(26(35)25(31)34)15-16-13-30(14-16)27(36)37/h3-6,9-12,16,33H,7-8,13-15H2,1-2H3,(H,36,37).

What are the key properties of 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid?

3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid has a molecular weight of 522.99 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175334385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).