8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one

C26H25NO5 — CID 40892755

IUPAC8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one
SMILESC[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc23)C1
InChIInChI=1S/C26H25NO5/c1-15-9-16(2)13-27(12-15)14-21-22(28)8-7-18-19(11-24(29)32-25(18)21)20-10-17-5-3-4-6-23(17)31-26(20)30/h3-8,10-11,15-16,28H,9,12-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyCGYBCGQMQSDUJC-HZPDHXFCSA-N
MW431.49 g/mol
LogP4.75
Rot. Bonds3

About 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one

8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one (PubChem CID 40892755) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one.

Molecular Properties

Compound Name8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one
PubChem CID40892755
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one
SMILESC[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc23)C1
InChIInChI=1S/C26H25NO5/c1-15-9-16(2)13-27(12-15)14-21-22(28)8-7-18-19(11-24(29)32-25(18)21)20-10-17-5-3-4-6-23(17)31-26(20)30/h3-8,10-11,15-16,28H,9,12-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyCGYBCGQMQSDUJC-HZPDHXFCSA-N
XLogP4.75
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 161102292
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one
CID 110275680
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 95399479
8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
CID 44665786
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5391091
ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275897
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
CID 110275701
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 95399181
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate
CID 44666457
3-(2-hydroxyphenyl)chromen-2-one
CID 819892

Frequently Asked Questions

What is the IUPAC name of 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one?
The IUPAC name of 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one (CID 40892755) is 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one.
What is the SMILES notation for 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one?
The canonical SMILES for 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one is C[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc23)C1.
What is the InChIKey of 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one?
The InChIKey is CGYBCGQMQSDUJC-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H25NO5/c1-15-9-16(2)13-27(12-15)14-21-22(28)8-7-18-19(11-24(29)32-25(18)21)20-10-17-5-3-4-6-23(17)31-26(20)30/h3-8,10-11,15-16,28H,9,12-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one?
8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one has a molecular weight of 431.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one is sourced from PubChem (CID 40892755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).