6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one

C26H30N2O3 — CID 35209077

IUPAC6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)c2cc1C
InChIInChI=1S/C26H30N2O3/c1-17(2)20-5-7-21(8-6-20)26(30)28-11-9-27(10-12-28)16-22-15-25(29)31-24-14-19(4)18(3)13-23(22)24/h5-8,13-15,17H,9-12,16H2,1-4H3
InChIKeyBYTKGFYTRPWBMI-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.49
Rot. Bonds4

About 6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one

6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 35209077) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID35209077
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)c2cc1C
InChIInChI=1S/C26H30N2O3/c1-17(2)20-5-7-21(8-6-20)26(30)28-11-9-27(10-12-28)16-22-15-25(29)31-24-14-19(4)18(3)13-23(22)24/h5-8,13-15,17H,9-12,16H2,1-4H3
InChIKeyBYTKGFYTRPWBMI-UHFFFAOYSA-N
XLogP4.49
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 32578944
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574956
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one
CID 27248157
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 46684613
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
CID 87022018
[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 33216209
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one (CID 35209077) is 6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is BYTKGFYTRPWBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-17(2)20-5-7-21(8-6-20)26(30)28-11-9-27(10-12-28)16-22-15-25(29)31-24-14-19(4)18(3)13-23(22)24/h5-8,13-15,17H,9-12,16H2,1-4H3.
What are the key properties of 6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one?
6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 418.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 35209077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).