4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

C24H26N2O4 — CID 2045080

IUPAC4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C
InChIInChI=1S/C24H26N2O4/c1-16-3-5-20-19(12-23(27)30-24(20)17(16)2)14-26-9-7-25(8-10-26)13-18-4-6-21-22(11-18)29-15-28-21/h3-6,11-12H,7-10,13-15H2,1-2H3
InChIKeyGILNENKPNRBYRD-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.46
Rot. Bonds4

About 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 2045080) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID2045080
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C
InChIInChI=1S/C24H26N2O4/c1-16-3-5-20-19(12-23(27)30-24(20)17(16)2)14-26-9-7-25(8-10-26)13-18-4-6-21-22(11-18)29-15-28-21/h3-6,11-12H,7-10,13-15H2,1-2H3
InChIKeyGILNENKPNRBYRD-UHFFFAOYSA-N
XLogP3.46
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.46
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 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 2045080) is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is GILNENKPNRBYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16-3-5-20-19(12-23(27)30-24(20)17(16)2)14-26-9-7-25(8-10-26)13-18-4-6-21-22(11-18)29-15-28-21/h3-6,11-12H,7-10,13-15H2,1-2H3.
What are the key properties of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 406.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2045080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).