(3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

C30H24N4O3 — CID 55617082

About (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

(3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (PubChem CID 55617082) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
• PubChem CID: 55617082
• Molecular Formula: C30H24N4O3
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.18
• IUPAC Name: (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
• SMILES: O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2
• InChI: InChI=1S/C30H24N4O3/c35-26-17-31-30(37)34(26)18-20-9-6-10-22(16-20)32-29(36)27-23-11-4-5-12-25(23)33-28-21(13-14-24(27)28)15-19-7-2-1-3-8-19/h1-12,15-16H,13-14,17-18H2,(H,31,37)(H,32,36)/b21-15+
• InChIKey: VXKCTQXIPVVDFY-RCCKNPSSSA-N
• XLogP: 5.03
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

The IUPAC name of (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (CID 55617082) is (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

What is the SMILES notation for (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

The canonical SMILES for (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2.

What is the InChIKey of (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

The InChIKey is VXKCTQXIPVVDFY-RCCKNPSSSA-N. The full InChI is InChI=1S/C30H24N4O3/c35-26-17-31-30(37)34(26)18-20-9-6-10-22(16-20)32-29(36)27-23-11-4-5-12-25(23)33-28-21(13-14-24(27)28)15-19-7-2-1-3-8-19/h1-12,15-16H,13-14,17-18H2,(H,31,37)(H,32,36)/b21-15+.

What are the key properties of (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

(3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-benzylidene-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 55617082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).