4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione

C25H26N2O4 — CID 3061195

IUPAC4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione
SMILESCc1ccc(N2CCN(CC3COc4ccc5c(C)cc(=O)oc5c4C3=O)CC2)cc1
InChIInChI=1S/C25H26N2O4/c1-16-3-5-19(6-4-16)27-11-9-26(10-12-27)14-18-15-30-21-8-7-20-17(2)13-22(28)31-25(20)23(21)24(18)29/h3-8,13,18H,9-12,14-15H2,1-2H3
InChIKeyNOIQBSPHPSOASI-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.42
Rot. Bonds3

About 4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione

4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione (PubChem CID 3061195) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione.

Molecular Properties

Compound Name4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione
PubChem CID3061195
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione
SMILESCc1ccc(N2CCN(CC3COc4ccc5c(C)cc(=O)oc5c4C3=O)CC2)cc1
InChIInChI=1S/C25H26N2O4/c1-16-3-5-19(6-4-16)27-11-9-26(10-12-27)14-18-15-30-21-8-7-20-17(2)13-22(28)31-25(20)23(21)24(18)29/h3-8,13,18H,9-12,14-15H2,1-2H3
InChIKeyNOIQBSPHPSOASI-UHFFFAOYSA-N
XLogP3.42
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione?
The IUPAC name of 4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione (CID 3061195) is 4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione.
What is the SMILES notation for 4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione?
The canonical SMILES for 4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione is Cc1ccc(N2CCN(CC3COc4ccc5c(C)cc(=O)oc5c4C3=O)CC2)cc1.
What is the InChIKey of 4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione?
The InChIKey is NOIQBSPHPSOASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16-3-5-19(6-4-16)27-11-9-26(10-12-27)14-18-15-30-21-8-7-20-17(2)13-22(28)31-25(20)23(21)24(18)29/h3-8,13,18H,9-12,14-15H2,1-2H3.
What are the key properties of 4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione?
4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione has a molecular weight of 418.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-8,9-dihydropyrano[2,3-f]chromene-2,10-dione is sourced from PubChem (CID 3061195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).