8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

C25H30N6O3 — CID 66953431

IUPAC8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2C[C@@H]3CCN[C@@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C25H30N6O3/c1-16(2)10-12-30-21-22(27-24(30)29-13-18-9-11-26-19(18)14-29)28(3)25(34)31(23(21)33)15-20(32)17-7-5-4-6-8-17/h4-8,10,18-19,26H,9,11-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyKLBJAPZDSPQSMT-RBUKOAKNSA-N
MW462.55 g/mol
LogP1.54
Rot. Bonds6

About 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (PubChem CID 66953431) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
PubChem CID66953431
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2C[C@@H]3CCN[C@@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C25H30N6O3/c1-16(2)10-12-30-21-22(27-24(30)29-13-18-9-11-26-19(18)14-29)28(3)25(34)31(23(21)33)15-20(32)17-7-5-4-6-8-17/h4-8,10,18-19,26H,9,11-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyKLBJAPZDSPQSMT-RBUKOAKNSA-N
XLogP1.54
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione with MolForge

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Related Compounds

8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953432
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
CID 66953730
3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
CID 23536873
N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide
CID 57499111
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 87135768
4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 22029955
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate
CID 175241426
2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride
CID 66753730
2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde
CID 175241412
3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride
CID 66754298

Frequently Asked Questions

What is the IUPAC name of 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (CID 66953431) is 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is CC(C)=CCn1c(N2C[C@@H]3CCN[C@@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The InChIKey is KLBJAPZDSPQSMT-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-16(2)10-12-30-21-22(27-24(30)29-13-18-9-11-26-19(18)14-29)28(3)25(34)31(23(21)33)15-20(32)17-7-5-4-6-8-17/h4-8,10,18-19,26H,9,11-15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione has a molecular weight of 462.55 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 66953431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).