6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one

C27H32N4O4 — CID 1278654

IUPAC6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(CCO)CC2)c1O
InChIInChI=1S/C27H32N4O4/c1-4-18-15-19-25(34)23(27-28-21-7-5-6-8-22(21)29(27)3)17(2)35-26(19)20(24(18)33)16-31-11-9-30(10-12-31)13-14-32/h5-8,15,32-33H,4,9-14,16H2,1-3H3
InChIKeyFDINCZJIYWRVCV-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.03
Rot. Bonds6

About 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one

6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one (PubChem CID 1278654) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one
PubChem CID1278654
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(CCO)CC2)c1O
InChIInChI=1S/C27H32N4O4/c1-4-18-15-19-25(34)23(27-28-21-7-5-6-8-22(21)29(27)3)17(2)35-26(19)20(24(18)33)16-31-11-9-30(10-12-31)13-14-32/h5-8,15,32-33H,4,9-14,16H2,1-3H3
InChIKeyFDINCZJIYWRVCV-UHFFFAOYSA-N
XLogP3.03
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one (CID 1278654) is 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(CCO)CC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
The InChIKey is FDINCZJIYWRVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-4-18-15-19-25(34)23(27-28-21-7-5-6-8-22(21)29(27)3)17(2)35-26(19)20(24(18)33)16-31-11-9-30(10-12-31)13-14-32/h5-8,15,32-33H,4,9-14,16H2,1-3H3.
What are the key properties of 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one?
6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one has a molecular weight of 476.58 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one is sourced from PubChem (CID 1278654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).