acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C52H66N8O5 — CID 158005926

IUPACacetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCC.CC.CC.CC.CC1Nc2ccccc2-n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21.CC=O.Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O
InChIInChI=1S/C22H20N4O2.C20H18N4O2.C2H4O.4C2H6/c1-13-18-20-17(21(27)25(3)22(28)24(20)2)19(14-9-5-4-6-10-14)26(18)16-12-8-7-11-15(16)23-13;1-22-16-12-24(15-11-7-6-10-14(15)21)18(13-8-4-3-5-9-13)17(16)19(25)23(2)20(22)26;1-2-3;4*1-2/h4-13,23H,1-3H3;3-12H,21H2,1-2H3;2H,1H3;4*1-2H3
InChIKeyFEHGIASAWNWPFY-UHFFFAOYSA-N
MW883.15 g/mol
LogP9.77
Rot. Bonds3

About acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 158005926) has the molecular formula C52H66N8O5 and a molecular weight of 883.15 g/mol. Its IUPAC name is acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Nameacetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID158005926
Molecular FormulaC52H66N8O5
Molecular Weight883.15 g/mol
Exact Mass882.52
IUPAC Nameacetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCC.CC.CC.CC.CC1Nc2ccccc2-n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21.CC=O.Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O
InChIInChI=1S/C22H20N4O2.C20H18N4O2.C2H4O.4C2H6/c1-13-18-20-17(21(27)25(3)22(28)24(20)2)19(14-9-5-4-6-10-14)26(18)16-12-8-7-11-15(16)23-13;1-22-16-12-24(15-11-7-6-10-14(15)21)18(13-8-4-3-5-9-13)17(16)19(25)23(2)20(22)26;1-2-3;4*1-2/h4-13,23H,1-3H3;3-12H,21H2,1-2H3;2H,1H3;4*1-2H3
InChIKeyFEHGIASAWNWPFY-UHFFFAOYSA-N
XLogP9.77
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.15
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Related Compounds

7,9-dimethyl-6-(3-nitrophenyl)-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 16016575
N-(2-(4-(2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)quinoline-3-carboxamide
CID 44438309
6-(2-aminophenyl)-1,3-dimethyl-5-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 709856
7,9-dimethyl-11-(4-methylphenyl)pyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 9549980
7,9-dimethyl-6-(2-nitrophenyl)-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 16016577
7,9-dimethyl-11-(3-methylphenyl)pyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 9550153
7,9-dimethyl-6-(4-methylphenyl)-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 16016549
6-(2-fluorophenyl)-7,9-dimethyl-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 23614023
6-(3-fluorophenyl)-7,9-dimethyl-11-(3-methylphenyl)-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 23614049
6-(2-fluorophenyl)-7,9-dimethyl-11-(3-methylphenyl)-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 23614050
7,9-dimethyl-11-(2-methylphenyl)-6-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 23614053
7,9-dimethyl-11-(2-methylphenyl)-6-(3-methylphenyl)-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 23614055

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 158005926) is acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is CC.CC.CC.CC.CC1Nc2ccccc2-n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21.CC=O.Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O.
What is the InChIKey of acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is FEHGIASAWNWPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2.C20H18N4O2.C2H4O.4C2H6/c1-13-18-20-17(21(27)25(3)22(28)24(20)2)19(14-9-5-4-6-10-14)26(18)16-12-8-7-11-15(16)23-13;1-22-16-12-24(15-11-7-6-10-14(15)21)18(13-8-4-3-5-9-13)17(16)19(25)23(2)20(22)26;1-2-3;4*1-2/h4-13,23H,1-3H3;3-12H,21H2,1-2H3;2H,1H3;4*1-2H3.
What are the key properties of acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 883.15 g/mol, XLogP of 9.77, 3 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;6-(2-aminophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione;ethane;9,12,14-trimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 158005926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).