benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide

C28H30N4O5 — CID 142867247

About benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide

benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide (PubChem CID 142867247) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide
• PubChem CID: 142867247
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide
• SMILES: CC(C)C(NC(=O)CCNC(=O)c1cnc2ccccc2c1)C(=O)C1CC(=O)NC1=O.c1ccccc1
• InChI: InChI=1S/C22H24N4O5.C6H6/c1-12(2)19(20(29)15-10-18(28)26-22(15)31)25-17(27)7-8-23-21(30)14-9-13-5-3-4-6-16(13)24-11-14;1-2-4-6-5-3-1/h3-6,9,11-12,15,19H,7-8,10H2,1-2H3,(H,23,30)(H,25,27)(H,26,28,31);1-6H
• InChIKey: GRNGHAPUTAGKBX-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide?

The IUPAC name of benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide (CID 142867247) is benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide.

What is the SMILES notation for benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide?

The canonical SMILES for benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide is CC(C)C(NC(=O)CCNC(=O)c1cnc2ccccc2c1)C(=O)C1CC(=O)NC1=O.c1ccccc1.

What is the InChIKey of benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide?

The InChIKey is GRNGHAPUTAGKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5.C6H6/c1-12(2)19(20(29)15-10-18(28)26-22(15)31)25-17(27)7-8-23-21(30)14-9-13-5-3-4-6-16(13)24-11-14;1-2-4-6-5-3-1/h3-6,9,11-12,15,19H,7-8,10H2,1-2H3,(H,23,30)(H,25,27)(H,26,28,31);1-6H.

What are the key properties of benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide?

benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide is sourced from PubChem (CID 142867247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).