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

C26H29N3O3 — CID 1280384

IUPAC6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCCCC2)c1O
InChIInChI=1S/C26H29N3O3/c1-4-17-14-18-24(31)22(26-27-20-10-6-7-11-21(20)28(26)3)16(2)32-25(18)19(23(17)30)15-29-12-8-5-9-13-29/h6-7,10-11,14,30H,4-5,8-9,12-13,15H2,1-3H3
InChIKeyLSWPGBQTBQUIMB-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.91
Rot. Bonds4

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

6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one (PubChem CID 1280384) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
PubChem CID1280384
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCCCC2)c1O
InChIInChI=1S/C26H29N3O3/c1-4-17-14-18-24(31)22(26-27-20-10-6-7-11-21(20)28(26)3)16(2)32-25(18)19(23(17)30)15-29-12-8-5-9-13-29/h6-7,10-11,14,30H,4-5,8-9,12-13,15H2,1-3H3
InChIKeyLSWPGBQTBQUIMB-UHFFFAOYSA-N
XLogP4.91
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.91
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-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one (CID 1280384) is 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCCCC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
The InChIKey is LSWPGBQTBQUIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-4-17-14-18-24(31)22(26-27-20-10-6-7-11-21(20)28(26)3)16(2)32-25(18)19(23(17)30)15-29-12-8-5-9-13-29/h6-7,10-11,14,30H,4-5,8-9,12-13,15H2,1-3H3.
What are the key properties of 6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one has a molecular weight of 431.54 g/mol, XLogP of 4.91, 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-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 1280384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).