5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

C20H28N2O3 — CID 574633

IUPAC5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2C3OC(=O)C(CN4CCN(C)CC4)C3CCC2(C)C=CC1=O
InChIInChI=1S/C20H28N2O3/c1-13-16(23)5-7-20(2)6-4-14-15(19(24)25-18(14)17(13)20)12-22-10-8-21(3)9-11-22/h5,7,14-15,18H,4,6,8-12H2,1-3H3
InChIKeyDCDLQZBEQQIOSL-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.65
Rot. Bonds2

About 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 574633) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID574633
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2C3OC(=O)C(CN4CCN(C)CC4)C3CCC2(C)C=CC1=O
InChIInChI=1S/C20H28N2O3/c1-13-16(23)5-7-20(2)6-4-14-15(19(24)25-18(14)17(13)20)12-22-10-8-21(3)9-11-22/h5,7,14-15,18H,4,6,8-12H2,1-3H3
InChIKeyDCDLQZBEQQIOSL-UHFFFAOYSA-N
XLogP1.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 574633) is 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2C3OC(=O)C(CN4CCN(C)CC4)C3CCC2(C)C=CC1=O.
What is the InChIKey of 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is DCDLQZBEQQIOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13-16(23)5-7-20(2)6-4-14-15(19(24)25-18(14)17(13)20)12-22-10-8-21(3)9-11-22/h5,7,14-15,18H,4,6,8-12H2,1-3H3.
What are the key properties of 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 344.46 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 574633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).