4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one

C26H29N5O3 — CID 71816344

IUPAC4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one
SMILESCc1cc(=O)oc2ccc(OCC/C=C/CCn3cnc4c(N5CCCCC5)ncnc43)cc12
InChIInChI=1S/C26H29N5O3/c1-19-15-23(32)34-22-10-9-20(16-21(19)22)33-14-8-3-2-5-13-31-18-29-24-25(27-17-28-26(24)31)30-11-6-4-7-12-30/h2-3,9-10,15-18H,4-8,11-14H2,1H3/b3-2+
InChIKeyUYKVBHRJLHLBFM-NSCUHMNNSA-N
MW459.55 g/mol
LogP4.65
Rot. Bonds8

About 4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one

4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one (PubChem CID 71816344) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one
PubChem CID71816344
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one
SMILESCc1cc(=O)oc2ccc(OCC/C=C/CCn3cnc4c(N5CCCCC5)ncnc43)cc12
InChIInChI=1S/C26H29N5O3/c1-19-15-23(32)34-22-10-9-20(16-21(19)22)33-14-8-3-2-5-13-31-18-29-24-25(27-17-28-26(24)31)30-11-6-4-7-12-30/h2-3,9-10,15-18H,4-8,11-14H2,1H3/b3-2+
InChIKeyUYKVBHRJLHLBFM-NSCUHMNNSA-N
XLogP4.65
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one?
The IUPAC name of 4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one (CID 71816344) is 4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one?
The canonical SMILES for 4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one is Cc1cc(=O)oc2ccc(OCC/C=C/CCn3cnc4c(N5CCCCC5)ncnc43)cc12.
What is the InChIKey of 4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one?
The InChIKey is UYKVBHRJLHLBFM-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-19-15-23(32)34-22-10-9-20(16-21(19)22)33-14-8-3-2-5-13-31-18-29-24-25(27-17-28-26(24)31)30-11-6-4-7-12-30/h2-3,9-10,15-18H,4-8,11-14H2,1H3/b3-2+.
What are the key properties of 4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one?
4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one has a molecular weight of 459.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one is sourced from PubChem (CID 71816344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).