2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one

C31H30N6O3 — CID 123495928

About 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one

2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one (PubChem CID 123495928) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one.

Molecular Properties

• Compound Name: 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one
• PubChem CID: 123495928
• Molecular Formula: C31H30N6O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one
• SMILES: CC1CNC(c2ncc(-c3ccc4c(c3)OCc3c-4c(=O)oc4cc(-c5cnc(C6CCCN6)[nH]5)ccc34)[nH]2)C1
• InChI: InChI=1S/C31H30N6O3/c1-16-9-23(33-12-16)30-35-14-24(37-30)17-5-7-20-26(10-17)39-15-21-19-6-4-18(11-27(19)40-31(38)28(20)21)25-13-34-29(36-25)22-3-2-8-32-22/h4-7,10-11,13-14,16,22-23,32-33H,2-3,8-9,12,15H2,1H3,(H,34,36)(H,35,37)
• InChIKey: FOIILBDXFBLZQL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 120.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one?

The IUPAC name of 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one (CID 123495928) is 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one.

What is the SMILES notation for 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one?

The canonical SMILES for 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one is CC1CNC(c2ncc(-c3ccc4c(c3)OCc3c-4c(=O)oc4cc(-c5cnc(C6CCCN6)[nH]5)ccc34)[nH]2)C1.

What is the InChIKey of 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one?

The InChIKey is FOIILBDXFBLZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-16-9-23(33-12-16)30-35-14-24(37-30)17-5-7-20-26(10-17)39-15-21-19-6-4-18(11-27(19)40-31(38)28(20)21)25-13-34-29(36-25)22-3-2-8-32-22/h4-7,10-11,13-14,16,22-23,32-33H,2-3,8-9,12,15H2,1H3,(H,34,36)(H,35,37).

What are the key properties of 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one?

2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one has a molecular weight of 534.62 g/mol, XLogP of 5.23, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-8-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11H-chromeno[4,3-c]chromen-5-one is sourced from PubChem (CID 123495928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).