4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one

C34H41N3O11 — CID 163118829

IUPAC4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
SMILESCc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)OC1(CCCC(C2CNC(=O)C2)C1)C(OOCC(O)C(O)C(O)C(O)CO)C3
InChIInChI=1S/C34H41N3O11/c1-17-7-24(39)22-8-20-9-27(48-45-16-26(41)31(44)30(43)25(40)15-38)34(5-2-3-18(11-34)21-10-28(42)36-12-21)47-32(20)29(33(22)46-17)37-13-19-4-6-35-23(19)14-37/h4,6-8,13-14,18,21,25-27,30-31,35,38,40-41,43-44H,2-3,5,9-12,15-16H2,1H3,(H,36,42)
InChIKeyATXBIIXDAHFUFW-UHFFFAOYSA-N
MW667.71 g/mol
LogP1.13
Rot. Bonds10

About 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one

4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one (PubChem CID 163118829) has the molecular formula C34H41N3O11 and a molecular weight of 667.71 g/mol. Its IUPAC name is 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
PubChem CID163118829
Molecular FormulaC34H41N3O11
Molecular Weight667.71 g/mol
Exact Mass667.27
IUPAC Name4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
SMILESCc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)OC1(CCCC(C2CNC(=O)C2)C1)C(OOCC(O)C(O)C(O)C(O)CO)C3
InChIInChI=1S/C34H41N3O11/c1-17-7-24(39)22-8-20-9-27(48-45-16-26(41)31(44)30(43)25(40)15-38)34(5-2-3-18(11-34)21-10-28(42)36-12-21)47-32(20)29(33(22)46-17)37-13-19-4-6-35-23(19)14-37/h4,6-8,13-14,18,21,25-27,30-31,35,38,40-41,43-44H,2-3,5,9-12,15-16H2,1H3,(H,36,42)
InChIKeyATXBIIXDAHFUFW-UHFFFAOYSA-N
XLogP1.13
TPSA208.87 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 51.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione
CID 163116971
(1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione
CID 163116972
4-[2-[2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
CID 163117237
(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
CID 163117238
4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
CID 163117379
(4R)-4-[(1'R,2S,3R,4'R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
CID 163117380
4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-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 163117605
(4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-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 163117606
4-[8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
CID 163117994
(4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
CID 163117995
(4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
CID 163118830
3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione
CID 163118873

Frequently Asked Questions

What is the IUPAC name of 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
The IUPAC name of 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one (CID 163118829) is 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one is Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)OC1(CCCC(C2CNC(=O)C2)C1)C(OOCC(O)C(O)C(O)C(O)CO)C3.
What is the InChIKey of 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
The InChIKey is ATXBIIXDAHFUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O11/c1-17-7-24(39)22-8-20-9-27(48-45-16-26(41)31(44)30(43)25(40)15-38)34(5-2-3-18(11-34)21-10-28(42)36-12-21)47-32(20)29(33(22)46-17)37-13-19-4-6-35-23(19)14-37/h4,6-8,13-14,18,21,25-27,30-31,35,38,40-41,43-44H,2-3,5,9-12,15-16H2,1H3,(H,36,42).
What are the key properties of 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one has a molecular weight of 667.71 g/mol, XLogP of 1.13, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 163118829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).