4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one

C23H27N3O3 — CID 71681061

IUPAC4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCN3CCN(c4ccccn4)CC3)ccc12
InChIInChI=1S/C23H27N3O3/c1-18-16-23(27)29-21-17-19(7-8-20(18)21)28-15-5-4-10-25-11-13-26(14-12-25)22-6-2-3-9-24-22/h2-3,6-9,16-17H,4-5,10-15H2,1H3
InChIKeyFNGTXUBPHNJKKZ-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.48
Rot. Bonds7

About 4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one

4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one (PubChem CID 71681061) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one
PubChem CID71681061
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCN3CCN(c4ccccn4)CC3)ccc12
InChIInChI=1S/C23H27N3O3/c1-18-16-23(27)29-21-17-19(7-8-20(18)21)28-15-5-4-10-25-11-13-26(14-12-25)22-6-2-3-9-24-22/h2-3,6-9,16-17H,4-5,10-15H2,1H3
InChIKeyFNGTXUBPHNJKKZ-UHFFFAOYSA-N
XLogP3.48
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one (CID 71681061) is 4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCCCCN3CCN(c4ccccn4)CC3)ccc12.
What is the InChIKey of 4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one?
The InChIKey is FNGTXUBPHNJKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-18-16-23(27)29-21-17-19(7-8-20(18)21)28-15-5-4-10-25-11-13-26(14-12-25)22-6-2-3-9-24-22/h2-3,6-9,16-17H,4-5,10-15H2,1H3.
What are the key properties of 4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one?
4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one has a molecular weight of 393.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]chromen-2-one is sourced from PubChem (CID 71681061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).