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

C24H29N3O3 — CID 4593998

IUPAC5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2C3OC(=O)C(CN4CCN(c5ccccn5)CC4)C3CCC2(C)C=CC1=O
InChIInChI=1S/C24H29N3O3/c1-16-19(28)7-9-24(2)8-6-17-18(23(29)30-22(17)21(16)24)15-26-11-13-27(14-12-26)20-5-3-4-10-25-20/h3-5,7,9-10,17-18,22H,6,8,11-15H2,1-2H3
InChIKeyFOPMFUFUXZANPV-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.62
Rot. Bonds3

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

5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 4593998) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID4593998
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2C3OC(=O)C(CN4CCN(c5ccccn5)CC4)C3CCC2(C)C=CC1=O
InChIInChI=1S/C24H29N3O3/c1-16-19(28)7-9-24(2)8-6-17-18(23(29)30-22(17)21(16)24)15-26-11-13-27(14-12-26)20-5-3-4-10-25-20/h3-5,7,9-10,17-18,22H,6,8,11-15H2,1-2H3
InChIKeyFOPMFUFUXZANPV-UHFFFAOYSA-N
XLogP2.62
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 4593998) is 5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2C3OC(=O)C(CN4CCN(c5ccccn5)CC4)C3CCC2(C)C=CC1=O.
What is the InChIKey of 5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is FOPMFUFUXZANPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-16-19(28)7-9-24(2)8-6-17-18(23(29)30-22(17)21(16)24)15-26-11-13-27(14-12-26)20-5-3-4-10-25-20/h3-5,7,9-10,17-18,22H,6,8,11-15H2,1-2H3.
What are the key properties of 5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 407.51 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 4593998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).