7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one

C21H21N3O4 — CID 71602713

IUPAC7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one
SMILESCOc1ccc2cc(C(=O)CN3CCN(c4ccccn4)CC3)c(=O)oc2c1
InChIInChI=1S/C21H21N3O4/c1-27-16-6-5-15-12-17(21(26)28-19(15)13-16)18(25)14-23-8-10-24(11-9-23)20-4-2-3-7-22-20/h2-7,12-13H,8-11,14H2,1H3
InChIKeyKRDQKVSPVDAXRX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.20
Rot. Bonds5

About 7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one

7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one (PubChem CID 71602713) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one
PubChem CID71602713
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one
SMILESCOc1ccc2cc(C(=O)CN3CCN(c4ccccn4)CC3)c(=O)oc2c1
InChIInChI=1S/C21H21N3O4/c1-27-16-6-5-15-12-17(21(26)28-19(15)13-16)18(25)14-23-8-10-24(11-9-23)20-4-2-3-7-22-20/h2-7,12-13H,8-11,14H2,1H3
InChIKeyKRDQKVSPVDAXRX-UHFFFAOYSA-N
XLogP2.20
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one?
The IUPAC name of 7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one (CID 71602713) is 7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one?
The canonical SMILES for 7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one is COc1ccc2cc(C(=O)CN3CCN(c4ccccn4)CC3)c(=O)oc2c1.
What is the InChIKey of 7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one?
The InChIKey is KRDQKVSPVDAXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-16-6-5-15-12-17(21(26)28-19(15)13-16)18(25)14-23-8-10-24(11-9-23)20-4-2-3-7-22-20/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one?
7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one has a molecular weight of 379.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]chromen-2-one is sourced from PubChem (CID 71602713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).