7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde

C23H29NO6 — CID 158554120

IUPAC7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde
SMILESCOc1cc(O)c(C=O)c2oc(=O)c(CCC(=O)CCCN3CCCCC3)c(C)c12
InChIInChI=1S/C23H29NO6/c1-15-17(9-8-16(26)7-6-12-24-10-4-3-5-11-24)23(28)30-22-18(14-25)19(27)13-20(29-2)21(15)22/h13-14,27H,3-12H2,1-2H3
InChIKeySGDMASTXKBIEIK-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.40
Rot. Bonds9

About 7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde

7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde (PubChem CID 158554120) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde
PubChem CID158554120
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde
SMILESCOc1cc(O)c(C=O)c2oc(=O)c(CCC(=O)CCCN3CCCCC3)c(C)c12
InChIInChI=1S/C23H29NO6/c1-15-17(9-8-16(26)7-6-12-24-10-4-3-5-11-24)23(28)30-22-18(14-25)19(27)13-20(29-2)21(15)22/h13-14,27H,3-12H2,1-2H3
InChIKeySGDMASTXKBIEIK-UHFFFAOYSA-N
XLogP3.40
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-2-methyl-4-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde
CID 159501939
2-[8-formyl-7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]-N-(2-methoxyethyl)acetamide;2-[8-formyl-7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]-N-(2-piperidin-1-ylethyl)acetamide;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxochromene-8-carbaldehyde;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-oxochromene-8-carbaldehyde;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxohexyl)chromene-8-carbaldehyde;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)chromene-8-carbaldehyde;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde
CID 159340076
7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde
CID 157173329
4-ethyl-7-hydroxy-6-methyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)chromene-8-carbaldehyde
CID 158803043
5-methoxy-4,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)chromen-2-one
CID 4914020
N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 92675634
7-hydroxy-6-methoxy-2-methyl-3-[4-(4-morpholin-4-ylbutanoyl)phenyl]-4-oxochromene-8-carbaldehyde
CID 157245927
7-hydroxy-5-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methylchromen-2-one
CID 89404879
4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one
CID 144843283
N-[3-(azepan-1-yl)propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 100689280
2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one
CID 4914261
2-methoxy-4-[3-(3-piperidin-1-ylpropoxy)propyl]phenol
CID 11978505

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde?
The IUPAC name of 7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde (CID 158554120) is 7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde.
What is the SMILES notation for 7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde?
The canonical SMILES for 7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde is COc1cc(O)c(C=O)c2oc(=O)c(CCC(=O)CCCN3CCCCC3)c(C)c12.
What is the InChIKey of 7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde?
The InChIKey is SGDMASTXKBIEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-15-17(9-8-16(26)7-6-12-24-10-4-3-5-11-24)23(28)30-22-18(14-25)19(27)13-20(29-2)21(15)22/h13-14,27H,3-12H2,1-2H3.
What are the key properties of 7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde?
7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde has a molecular weight of 415.49 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde is sourced from PubChem (CID 158554120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).