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

C21H29NO3 — CID 574326

IUPAC5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2C3OC(=O)C(CN4CCCC(C)C4)C3CCC2(C)C=CC1=O
InChIInChI=1S/C21H29NO3/c1-13-5-4-10-22(11-13)12-16-15-6-8-21(3)9-7-17(23)14(2)18(21)19(15)25-20(16)24/h7,9,13,15-16,19H,4-6,8,10-12H2,1-3H3
InChIKeyDOKPHLDPKYIWJE-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.13
Rot. Bonds2

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

5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 574326) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID574326
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2C3OC(=O)C(CN4CCCC(C)C4)C3CCC2(C)C=CC1=O
InChIInChI=1S/C21H29NO3/c1-13-5-4-10-22(11-13)12-16-15-6-8-21(3)9-7-17(23)14(2)18(21)19(15)25-20(16)24/h7,9,13,15-16,19H,4-6,8,10-12H2,1-3H3
InChIKeyDOKPHLDPKYIWJE-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of 5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 574326) is 5a,9-dimethyl-3-[(3-methylpiperidin-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-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for 5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2C3OC(=O)C(CN4CCCC(C)C4)C3CCC2(C)C=CC1=O.
What is the InChIKey of 5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is DOKPHLDPKYIWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-13-5-4-10-22(11-13)12-16-15-6-8-21(3)9-7-17(23)14(2)18(21)19(15)25-20(16)24/h7,9,13,15-16,19H,4-6,8,10-12H2,1-3H3.
What are the key properties of 5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 343.47 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 574326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).