3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one

C26H28N2O3 — CID 59939080

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28N2O3/c1-17-13-24(29)31-25-18(2)26-22(14-21(17)25)23(19(3)30-26)16-28-11-9-27(10-12-28)15-20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3
InChIKeyMZQUVBLUBFHTKV-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.78
Rot. Bonds4

About 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one

3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one (PubChem CID 59939080) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
PubChem CID59939080
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28N2O3/c1-17-13-24(29)31-25-18(2)26-22(14-21(17)25)23(19(3)30-26)16-28-11-9-27(10-12-28)15-20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3
InChIKeyMZQUVBLUBFHTKV-UHFFFAOYSA-N
XLogP4.78
TPSA49.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one 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

2,5,9-trimethyl-3-phenylfuro[3,2-g]chromen-7-one
CID 907369
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
3-(5-aminopentyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 89134120
3-[(3-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913845
2-benzoyl-3-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one
CID 631400
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
3-(aminomethyl)-9-ethyl-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 59103381
3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59925675
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5350076
2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
CID 138319844
3-[2-(2-aminoethoxy)ethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 15461706
4-(4-benzylpiperazin-1-yl)benzo[h]chromen-2-one
CID 155532553

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one (CID 59939080) is 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one is Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The InChIKey is MZQUVBLUBFHTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-17-13-24(29)31-25-18(2)26-22(14-21(17)25)23(19(3)30-26)16-28-11-9-27(10-12-28)15-20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3.
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one has a molecular weight of 416.52 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 59939080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).