6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one

C25H27N3O4 — CID 1130514

IUPAC6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCOCC2)c1O
InChIInChI=1S/C25H27N3O4/c1-4-16-13-17-23(30)21(25-26-19-7-5-6-8-20(19)27(25)3)15(2)32-24(17)18(22(16)29)14-28-9-11-31-12-10-28/h5-8,13,29H,4,9-12,14H2,1-3H3
InChIKeyWCLDTQVHHGOWAP-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.76
Rot. Bonds4

About 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one

6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one (PubChem CID 1130514) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one
PubChem CID1130514
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCOCC2)c1O
InChIInChI=1S/C25H27N3O4/c1-4-16-13-17-23(30)21(25-26-19-7-5-6-8-20(19)27(25)3)15(2)32-24(17)18(22(16)29)14-28-9-11-31-12-10-28/h5-8,13,29H,4,9-12,14H2,1-3H3
InChIKeyWCLDTQVHHGOWAP-UHFFFAOYSA-N
XLogP3.76
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
3-[[6-(2,3-Dihydro-1-benzofuran-6-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46213107
(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
4-(1-Methyl-1H-benzoimidazol-2-ylmethoxy)-benzoic acid
CID 974490
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-2-(trifluoromethyl)-4H-chromen-4-one
CID 5322344
2-[(1-Methylbenzimidazol-2-yl)methoxy]benzoic acid
CID 673262
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-8-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4H-chromen-4-one
CID 1278654
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

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one (CID 1130514) is 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCOCC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one?
The InChIKey is WCLDTQVHHGOWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-16-13-17-23(30)21(25-26-19-7-5-6-8-20(19)27(25)3)15(2)32-24(17)18(22(16)29)14-28-9-11-31-12-10-28/h5-8,13,29H,4,9-12,14H2,1-3H3.
What are the key properties of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one?
6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one has a molecular weight of 433.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 1130514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).