[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate

C31H36N2O6 — CID 118063720

IUPAC[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OCCC4CCCN4C)c(C)c3oc2=O)cc1CC=C(C)C
InChIInChI=1S/C31H36N2O6/c1-19(2)8-9-22-17-24(11-13-28(22)38-21(4)34)30(35)32-26-18-23-10-12-27(20(3)29(23)39-31(26)36)37-16-14-25-7-6-15-33(25)5/h8,10-13,17-18,25H,6-7,9,14-16H2,1-5H3,(H,32,35)
InChIKeyJMLRZVZXQYDPBR-UHFFFAOYSA-N
MW532.64 g/mol
LogP5.65
Rot. Bonds9

About [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate

[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate (PubChem CID 118063720) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
PubChem CID118063720
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OCCC4CCCN4C)c(C)c3oc2=O)cc1CC=C(C)C
InChIInChI=1S/C31H36N2O6/c1-19(2)8-9-22-17-24(11-13-28(22)38-21(4)34)30(35)32-26-18-23-10-12-27(20(3)29(23)39-31(26)36)37-16-14-25-7-6-15-33(25)5/h8,10-13,17-18,25H,6-7,9,14-16H2,1-5H3,(H,32,35)
InChIKeyJMLRZVZXQYDPBR-UHFFFAOYSA-N
XLogP5.65
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 46873405
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
N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 71540515
4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
CID 57399318
N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 88588567
N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide
CID 54577222
4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde;8-methyl-3-(methylamino)-7-(3-piperidin-1-ylpropoxy)chromen-2-one
CID 144843283
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
3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one
CID 162237167
3-amino-N-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzamide
CID 82999437
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 56680135
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide
CID 123504608

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate (CID 118063720) is [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OCCC4CCCN4C)c(C)c3oc2=O)cc1CC=C(C)C.
What is the InChIKey of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is JMLRZVZXQYDPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-19(2)8-9-22-17-24(11-13-28(22)38-21(4)34)30(35)32-26-18-23-10-12-27(20(3)29(23)39-31(26)36)37-16-14-25-7-6-15-33(25)5/h8,10-13,17-18,25H,6-7,9,14-16H2,1-5H3,(H,32,35).
What are the key properties of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 532.64 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 118063720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).