8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C26H31N5O3 — CID 172774371

IUPAC8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OC4CCN(C5=CC5)CC4)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C26H31N5O3/c1-4-30-24-23(25(32)31(5-2)26(30)33)28(3)22(27-24)13-8-18-6-11-20(12-7-18)34-21-14-16-29(17-15-21)19-9-10-19/h6-9,11-13,21H,4-5,10,14-17H2,1-3H3/b13-8+
InChIKeyNJOSSUMQUZUVFM-MDWZMJQESA-N
MW461.57 g/mol
LogP3.24
Rot. Bonds7

About 8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 172774371) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID172774371
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OC4CCN(C5=CC5)CC4)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C26H31N5O3/c1-4-30-24-23(25(32)31(5-2)26(30)33)28(3)22(27-24)13-8-18-6-11-20(12-7-18)34-21-14-16-29(17-15-21)19-9-10-19/h6-9,11-13,21H,4-5,10,14-17H2,1-3H3/b13-8+
InChIKeyNJOSSUMQUZUVFM-MDWZMJQESA-N
XLogP3.24
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 172774371) is 8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3ccc(OC4CCN(C5=CC5)CC4)cc3)n2C)n(CC)c1=O.
What is the InChIKey of 8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is NJOSSUMQUZUVFM-MDWZMJQESA-N. The full InChI is InChI=1S/C26H31N5O3/c1-4-30-24-23(25(32)31(5-2)26(30)33)28(3)22(27-24)13-8-18-6-11-20(12-7-18)34-21-14-16-29(17-15-21)19-9-10-19/h6-9,11-13,21H,4-5,10,14-17H2,1-3H3/b13-8+.
What are the key properties of 8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 461.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[4-[1-(cyclopropen-1-yl)piperidin-4-yl]oxyphenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 172774371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).