8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

C26H32N6O3 — CID 66954220

IUPAC8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2CC3CCCNC3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C26H32N6O3/c1-17(2)11-13-31-22-23(28-25(31)30-14-19-10-7-12-27-20(19)15-30)29(3)26(35)32(24(22)34)16-21(33)18-8-5-4-6-9-18/h4-6,8-9,11,19-20,27H,7,10,12-16H2,1-3H3
InChIKeyQACNBVKYHZLWBU-UHFFFAOYSA-N
MW476.58 g/mol
LogP1.93
Rot. Bonds6

About 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (PubChem CID 66954220) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
PubChem CID66954220
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2CC3CCCNC3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C26H32N6O3/c1-17(2)11-13-31-22-23(28-25(31)30-14-19-10-7-12-27-20(19)15-30)29(3)26(35)32(24(22)34)16-21(33)18-8-5-4-6-9-18/h4-6,8-9,11,19-20,27H,7,10,12-16H2,1-3H3
InChIKeyQACNBVKYHZLWBU-UHFFFAOYSA-N
XLogP1.93
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (CID 66954220) is 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is CC(C)=CCn1c(N2CC3CCCNC3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The InChIKey is QACNBVKYHZLWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17(2)11-13-31-22-23(28-25(31)30-14-19-10-7-12-27-20(19)15-30)29(3)26(35)32(24(22)34)16-21(33)18-8-5-4-6-9-18/h4-6,8-9,11,19-20,27H,7,10,12-16H2,1-3H3.
What are the key properties of 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione has a molecular weight of 476.58 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 66954220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).