4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one

C45H57N5O11+2 — CID 163172291

IUPAC4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one
SMILESCCC1=C2C=CN=C2C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)C(O)(C[NH+]1C=CC3=NC=CC31)C(O)C(O)CO)C(C)(CCC1CNC(=O)C13CCCC3)O2
InChIInChI=1S/C45H55N5O11/c1-4-32-28-8-14-47-31(28)21-50(32)38-39-26(18-29-34(52)17-25(2)59-40(29)38)19-37(43(3,60-39)13-7-27-20-48-42(56)44(27)11-5-6-12-44)61-58-23-36(54)45(57,41(55)35(53)22-51)24-49-16-10-30-33(49)9-15-46-30/h8-10,14-18,27,33,35-37,41,51,53-55,57H,4-7,11-13,19-24H2,1-3H3,(H,48,56)/p+2
InChIKeyVVHRGPUJMUURQY-UHFFFAOYSA-P
MW843.98 g/mol
LogP-0.08
Rot. Bonds15

About 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one

4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one (PubChem CID 163172291) has the molecular formula C45H57N5O11+2 and a molecular weight of 843.98 g/mol. Its IUPAC name is 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one
PubChem CID163172291
Molecular FormulaC45H57N5O11+2
Molecular Weight843.98 g/mol
Exact Mass843.40
IUPAC Name4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one
SMILESCCC1=C2C=CN=C2C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)C(O)(C[NH+]1C=CC3=NC=CC31)C(O)C(O)CO)C(C)(CCC1CNC(=O)C13CCCC3)O2
InChIInChI=1S/C45H55N5O11/c1-4-32-28-8-14-47-31(28)21-50(32)38-39-26(18-29-34(52)17-25(2)59-40(29)38)19-37(43(3,60-39)13-7-27-20-48-42(56)44(27)11-5-6-12-44)61-58-23-36(54)45(57,41(55)35(53)22-51)24-49-16-10-30-33(49)9-15-46-30/h8-10,14-18,27,33,35-37,41,51,53-55,57H,4-7,11-13,19-24H2,1-3H3,(H,48,56)/p+2
InChIKeyVVHRGPUJMUURQY-UHFFFAOYSA-P
XLogP-0.08
TPSA221.75 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.98
LogP ≤ 5-0.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one?
The IUPAC name of 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one (CID 163172291) is 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one.
What is the SMILES notation for 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one?
The canonical SMILES for 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one is CCC1=C2C=CN=C2C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)C(O)(C[NH+]1C=CC3=NC=CC31)C(O)C(O)CO)C(C)(CCC1CNC(=O)C13CCCC3)O2.
What is the InChIKey of 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one?
The InChIKey is VVHRGPUJMUURQY-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H55N5O11/c1-4-32-28-8-14-47-31(28)21-50(32)38-39-26(18-29-34(52)17-25(2)59-40(29)38)19-37(43(3,60-39)13-7-27-20-48-42(56)44(27)11-5-6-12-44)61-58-23-36(54)45(57,41(55)35(53)22-51)24-49-16-10-30-33(49)9-15-46-30/h8-10,14-18,27,33,35-37,41,51,53-55,57H,4-7,11-13,19-24H2,1-3H3,(H,48,56)/p+2.
What are the key properties of 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one?
4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one has a molecular weight of 843.98 g/mol, XLogP of -0.08, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-(3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one is sourced from PubChem (CID 163172291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).