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

C20H28N2O3 — CID 7077157

IUPAC(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@@H]3CC[C@@]2(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/t14-,15-,18-,20-/m0/s1
InChIKeyDCDLQZBEQQIOSL-OFVDUGFESA-N
MW344.46 g/mol
LogP1.65
Rot. Bonds2

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

(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 7077157) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3R,3aS,5aS,9bS)-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 Name(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID7077157
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@@H]3CC[C@@]2(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/t14-,15-,18-,20-/m0/s1
InChIKeyDCDLQZBEQQIOSL-OFVDUGFESA-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 (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,9bS)-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 (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 7077157) is (3R,3aS,5aS,9bS)-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 (3R,3aS,5aS,9bS)-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 (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3R,3aS,5aS,9bS)-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-OFVDUGFESA-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/t14-,15-,18-,20-/m0/s1.
What are the key properties of (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3R,3aS,5aS,9bS)-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 (3R,3aS,5aS,9bS)-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 7077157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).