8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one

C24H27NO4 — CID 5449000

IUPAC8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
SMILESCOc1ccccc1-c1coc2c(CN3[C@H](C)CCC[C@@H]3C)c(O)ccc2c1=O
InChIInChI=1S/C24H27NO4/c1-15-7-6-8-16(2)25(15)13-19-21(26)12-11-18-23(27)20(14-29-24(18)19)17-9-4-5-10-22(17)28-3/h4-5,9-12,14-16,26H,6-8,13H2,1-3H3/t15-,16+
InChIKeyHITBXRASXIBMQP-IYBDPMFKSA-N
MW393.48 g/mol
LogP4.94
Rot. Bonds4

About 8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one

8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one (PubChem CID 5449000) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
PubChem CID5449000
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
SMILESCOc1ccccc1-c1coc2c(CN3[C@H](C)CCC[C@@H]3C)c(O)ccc2c1=O
InChIInChI=1S/C24H27NO4/c1-15-7-6-8-16(2)25(15)13-19-21(26)12-11-18-23(27)20(14-29-24(18)19)17-9-4-5-10-22(17)28-3/h4-5,9-12,14-16,26H,6-8,13H2,1-3H3/t15-,16+
InChIKeyHITBXRASXIBMQP-IYBDPMFKSA-N
XLogP4.94
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one?
The IUPAC name of 8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one (CID 5449000) is 8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one?
The canonical SMILES for 8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one is COc1ccccc1-c1coc2c(CN3[C@H](C)CCC[C@@H]3C)c(O)ccc2c1=O.
What is the InChIKey of 8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one?
The InChIKey is HITBXRASXIBMQP-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H27NO4/c1-15-7-6-8-16(2)25(15)13-19-21(26)12-11-18-23(27)20(14-29-24(18)19)17-9-4-5-10-22(17)28-3/h4-5,9-12,14-16,26H,6-8,13H2,1-3H3/t15-,16+.
What are the key properties of 8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one?
8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one has a molecular weight of 393.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 5449000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).