3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C24H32N2O4 — CID 3732628

IUPAC3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H32N2O4/c1-16-5-3-7-24(2)14-21-17(13-19(16)24)18(23(28)30-21)15-25-8-10-26(11-9-25)22(27)20-6-4-12-29-20/h4,6,12,17-18,21H,3,5,7-11,13-15H2,1-2H3
InChIKeyUFAAOAUAAMIQQW-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.50
Rot. Bonds3

About 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3732628) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3732628
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H32N2O4/c1-16-5-3-7-24(2)14-21-17(13-19(16)24)18(23(28)30-21)15-25-8-10-26(11-9-25)22(27)20-6-4-12-29-20/h4,6,12,17-18,21H,3,5,7-11,13-15H2,1-2H3
InChIKeyUFAAOAUAAMIQQW-UHFFFAOYSA-N
XLogP3.50
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aR,8aR,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920904
(3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
CID 52994156
(3R,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069398
5,8a-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3486633
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4965498
(3R,3aS,4aR,5S,8aR,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163077810
(1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99978606
(3R,3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7094110
(3S,3aR,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163077120
(3S,3aS,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11875342
5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4868625
(3S,3aR,4aR,8aR,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11915904

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3732628) is 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is UFAAOAUAAMIQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-16-5-3-7-24(2)14-21-17(13-19(16)24)18(23(28)30-21)15-25-8-10-26(11-9-25)22(27)20-6-4-12-29-20/h4,6,12,17-18,21H,3,5,7-11,13-15H2,1-2H3.
What are the key properties of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 412.53 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3732628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).