2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid

C28H24Cl2N4O7 — CID 138703301

About 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid

2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid (PubChem CID 138703301) has the molecular formula C28H24Cl2N4O7 and a molecular weight of 599.43 g/mol. Its IUPAC name is 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid
• PubChem CID: 138703301
• Molecular Formula: C28H24Cl2N4O7
• Molecular Weight: 599.43 g/mol
• Exact Mass: 598.10
• IUPAC Name: 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid
• SMILES: COc1ccc(C(=O)O)c(N2Cc3c(Cl)ccc(Nc4c(NC(c5ccc(Cl)o5)C(C)(C)C)c(=O)c4=O)c3C2=O)n1
• InChI: InChI=1S/C28H24Cl2N4O7/c1-28(2,3)24(16-8-9-17(30)41-16)33-21-20(22(35)23(21)36)31-15-7-6-14(29)13-11-34(26(37)19(13)15)25-12(27(38)39)5-10-18(32-25)40-4/h5-10,24,31,33H,11H2,1-4H3,(H,38,39)
• InChIKey: ZBBKWUDHJGMMAH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 151.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.43
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid?

The IUPAC name of 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid (CID 138703301) is 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid.

What is the SMILES notation for 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid?

The canonical SMILES for 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid is COc1ccc(C(=O)O)c(N2Cc3c(Cl)ccc(Nc4c(NC(c5ccc(Cl)o5)C(C)(C)C)c(=O)c4=O)c3C2=O)n1.

What is the InChIKey of 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid?

The InChIKey is ZBBKWUDHJGMMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O7/c1-28(2,3)24(16-8-9-17(30)41-16)33-21-20(22(35)23(21)36)31-15-7-6-14(29)13-11-34(26(37)19(13)15)25-12(27(38)39)5-10-18(32-25)40-4/h5-10,24,31,33H,11H2,1-4H3,(H,38,39).

What are the key properties of 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid?

2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid has a molecular weight of 599.43 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-4-[[2-[[1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-6-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 138703301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).