8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one

C16H18N2O4 — CID 45104752

IUPAC8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESCc1c(N2CCN(C)CC2)c(=O)oc2cc3c(cc12)OCO3
InChIInChI=1S/C16H18N2O4/c1-10-11-7-13-14(21-9-20-13)8-12(11)22-16(19)15(10)18-5-3-17(2)4-6-18/h7-8H,3-6,9H2,1-2H3
InChIKeySDUYJBMJRWIZBE-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.58
Rot. Bonds1

About 8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one

8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one (PubChem CID 45104752) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one.

Molecular Properties

Compound Name8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one
PubChem CID45104752
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESCc1c(N2CCN(C)CC2)c(=O)oc2cc3c(cc12)OCO3
InChIInChI=1S/C16H18N2O4/c1-10-11-7-13-14(21-9-20-13)8-12(11)22-16(19)15(10)18-5-3-17(2)4-6-18/h7-8H,3-6,9H2,1-2H3
InChIKeySDUYJBMJRWIZBE-UHFFFAOYSA-N
XLogP1.58
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one?
The IUPAC name of 8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one (CID 45104752) is 8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one.
What is the SMILES notation for 8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one?
The canonical SMILES for 8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one is Cc1c(N2CCN(C)CC2)c(=O)oc2cc3c(cc12)OCO3.
What is the InChIKey of 8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one?
The InChIKey is SDUYJBMJRWIZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-11-7-13-14(21-9-20-13)8-12(11)22-16(19)15(10)18-5-3-17(2)4-6-18/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one?
8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one has a molecular weight of 302.33 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-(4-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]chromen-6-one is sourced from PubChem (CID 45104752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).