4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one

C31H40N2O5 — CID 144843283

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one
SMILESCC(C)=CCc1cc(C=O)ccc1O.CNc1cc2ccc(OCCCN3CCCCC3)c(C)c2oc1=O
InChIInChI=1S/C19H26N2O3.C12H14O2/c1-14-17(23-12-6-11-21-9-4-3-5-10-21)8-7-15-13-16(20-2)19(22)24-18(14)15;1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h7-8,13,20H,3-6,9-12H2,1-2H3;3-4,6-8,14H,5H2,1-2H3
InChIKeyHDHMFSYDLPUGBE-UHFFFAOYSA-N
MW520.67 g/mol
LogP6.11
Rot. Bonds9

About 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one

4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one (PubChem CID 144843283) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one
PubChem CID144843283
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one
SMILESCC(C)=CCc1cc(C=O)ccc1O.CNc1cc2ccc(OCCCN3CCCCC3)c(C)c2oc1=O
InChIInChI=1S/C19H26N2O3.C12H14O2/c1-14-17(23-12-6-11-21-9-4-3-5-10-21)8-7-15-13-16(20-2)19(22)24-18(14)15;1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h7-8,13,20H,3-6,9-12H2,1-2H3;3-4,6-8,14H,5H2,1-2H3
InChIKeyHDHMFSYDLPUGBE-UHFFFAOYSA-N
XLogP6.11
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

bis(8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]chromen-2-one);bis(8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)chromen-2-one);bis(8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one);8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperidin-1-ylpropoxy)chromen-2-one;bis(8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-pyrrolidin-1-ylpropoxy)chromen-2-one)
CID 159792628
8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one
CID 159745930
4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide
CID 123712746
2-ethyl-N-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 142876314
1-[3-(3-methylbut-2-enyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
CID 144843331
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 153255337
1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
CID 146429806
4-(methoxymethoxy)-3-(3-methylbut-2-enyl)benzaldehyde
CID 14559752
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 71425725
7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde
CID 158554120

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one (CID 144843283) is 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one is CC(C)=CCc1cc(C=O)ccc1O.CNc1cc2ccc(OCCCN3CCCCC3)c(C)c2oc1=O.
What is the InChIKey of 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one?
The InChIKey is HDHMFSYDLPUGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.C12H14O2/c1-14-17(23-12-6-11-21-9-4-3-5-10-21)8-7-15-13-16(20-2)19(22)24-18(14)15;1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h7-8,13,20H,3-6,9-12H2,1-2H3;3-4,6-8,14H,5H2,1-2H3.
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one?
4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one has a molecular weight of 520.67 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one is sourced from PubChem (CID 144843283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).