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

C25H27N3O3 — CID 1286957

IUPAC6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCCC2)c1O
InChIInChI=1S/C25H27N3O3/c1-3-16-13-17-23(30)19(25-26-20-9-5-6-10-21(20)27(25)2)15-31-24(17)18(22(16)29)14-28-11-7-4-8-12-28/h5-6,9-10,13,15,29H,3-4,7-8,11-12,14H2,1-2H3
InChIKeyUJTCQZSPPOXRBL-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.60
Rot. Bonds4

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

6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one (PubChem CID 1286957) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
PubChem CID1286957
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCCC2)c1O
InChIInChI=1S/C25H27N3O3/c1-3-16-13-17-23(30)19(25-26-20-9-5-6-10-21(20)27(25)2)15-31-24(17)18(22(16)29)14-28-11-7-4-8-12-28/h5-6,9-10,13,15,29H,3-4,7-8,11-12,14H2,1-2H3
InChIKeyUJTCQZSPPOXRBL-UHFFFAOYSA-N
XLogP4.60
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one (CID 1286957) is 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCCC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
The InChIKey is UJTCQZSPPOXRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-16-13-17-23(30)19(25-26-20-9-5-6-10-21(20)27(25)2)15-31-24(17)18(22(16)29)14-28-11-7-4-8-12-28/h5-6,9-10,13,15,29H,3-4,7-8,11-12,14H2,1-2H3.
What are the key properties of 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one has a molecular weight of 417.51 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 1286957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).