3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one

C22H21N3O3 — CID 135449558

IUPAC3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESO=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H21N3O3/c26-19-9-8-14-12-15(21-23-17-6-2-3-7-18(17)24-21)22(27)28-20(14)16(19)13-25-10-4-1-5-11-25/h2-3,6-9,12,26H,1,4-5,10-11,13H2,(H,23,24)
InChIKeyASPSPJHQTSHUPK-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.03
Rot. Bonds3

About 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one

3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one (PubChem CID 135449558) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
PubChem CID135449558
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESO=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H21N3O3/c26-19-9-8-14-12-15(21-23-17-6-2-3-7-18(17)24-21)22(27)28-20(14)16(19)13-25-10-4-1-5-11-25/h2-3,6-9,12,26H,1,4-5,10-11,13H2,(H,23,24)
InChIKeyASPSPJHQTSHUPK-UHFFFAOYSA-N
XLogP4.03
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one (CID 135449558) is 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one is O=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The InChIKey is ASPSPJHQTSHUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-19-9-8-14-12-15(21-23-17-6-2-3-7-18(17)24-21)22(27)28-20(14)16(19)13-25-10-4-1-5-11-25/h2-3,6-9,12,26H,1,4-5,10-11,13H2,(H,23,24).
What are the key properties of 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one has a molecular weight of 375.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 135449558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).