4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

C43H49N5O11 — CID 163144669

About 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (PubChem CID 163144669) has the molecular formula C43H49N5O11 and a molecular weight of 811.89 g/mol. Its IUPAC name is 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
• PubChem CID: 163144669
• Molecular Formula: C43H49N5O11
• Molecular Weight: 811.89 g/mol
• Exact Mass: 811.34
• IUPAC Name: 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
• SMILES: CCC1=C2C=CN=C2CN1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)C(O)(CN1C=CC3=NC=CC31)C(O)C(O)CO)C1(CC=CC(C3CNC(=O)C3)C1)O2
• InChI: InChI=1S/C43H49N5O11/c1-3-31-27-6-10-45-30(27)19-48(31)38-39-25(14-28-33(50)13-23(2)57-40(28)38)15-36(42(58-39)9-4-5-24(17-42)26-16-37(53)46-18-26)59-56-21-35(52)43(55,41(54)34(51)20-49)22-47-12-8-29-32(47)7-11-44-29/h4-8,10-14,24,26,32,34-36,41,49,51-52,54-55H,3,9,15-22H2,1-2H3,(H,46,53)
• InChIKey: LBUCELAZQBXCLW-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 219.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.89
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The IUPAC name of 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (CID 163144669) is 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

What is the SMILES notation for 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The canonical SMILES for 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is CCC1=C2C=CN=C2CN1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)C(O)(CN1C=CC3=NC=CC31)C(O)C(O)CO)C1(CC=CC(C3CNC(=O)C3)C1)O2.

What is the InChIKey of 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The InChIKey is LBUCELAZQBXCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N5O11/c1-3-31-27-6-10-45-30(27)19-48(31)38-39-25(14-28-33(50)13-23(2)57-40(28)38)15-36(42(58-39)9-4-5-24(17-42)26-16-37(53)46-18-26)59-56-21-35(52)43(55,41(54)34(51)20-49)22-47-12-8-29-32(47)7-11-44-29/h4-8,10-14,24,26,32,34-36,41,49,51-52,54-55H,3,9,15-22H2,1-2H3,(H,46,53).

What are the key properties of 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one has a molecular weight of 811.89 g/mol, XLogP of 1.62, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(3aH-pyrrolo[3,2-b]pyrrol-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 163144669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).