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'}

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Related Compounds

3570-0208 [Pmid:19807662]
CID 3092570
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1286957
(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
CID 135515211
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-2-(trifluoromethyl)-4H-chromen-4-one
CID 5322344
6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-8-(morpholinomethyl)-4H-chromen-4-one
CID 1130514
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one
CID 1130523
6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1280384
8-((diethylamino)methyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4H-chromen-4-one
CID 1286959
3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
CID 3472204
[4-(2,4-Dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl](phenyl)methanone
CID 3688611
2-((6-ethyl-7-hydroxy-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4-oxo-4H-chromen-2-yl)methoxy)acetic acid
CID 5310745
8-Dimethylaminomethyl-7-hydroxy-3-(1-methyl-1H-benzoimidazol-2-yl)-chromen-2-one
CID 135464462

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).