8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C20H32N2O3 — CID 3256464

IUPAC8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCN1CCN(CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)CC1
InChIInChI=1S/C20H32N2O3/c1-19-4-3-5-20(13-24-20)17(19)10-14-15(18(23)25-16(14)11-19)12-22-8-6-21(2)7-9-22/h14-17H,3-13H2,1-2H3
InChIKeyRDVWTAVXWLTMGB-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.76
Rot. Bonds2

About 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 3256464) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID3256464
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCN1CCN(CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)CC1
InChIInChI=1S/C20H32N2O3/c1-19-4-3-5-20(13-24-20)17(19)10-14-15(18(23)25-16(14)11-19)12-22-8-6-21(2)7-9-22/h14-17H,3-13H2,1-2H3
InChIKeyRDVWTAVXWLTMGB-UHFFFAOYSA-N
XLogP1.76
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one with MolForge

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Related Compounds

(3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[3-(4-methyl-piperazin-1-yl)-propyl]-decahydro-naphtho[2,3-c]furan-1-one
CID 44383373
(3R,3aR,4aR,5R,8aR,9aR)-8a-Methyl-3-(morpholinomethyl)decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one
CID 176548576
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperazin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399365
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((3,3-dimethylpiperidin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16409055
(1R,3S,4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 155899781
3,13-Dioxatetracyclo[7.5.0.0(2,6).0(12,14)]tetradecan-4-one, 8,12-dimethyl-5-(3-methyl-1-piperidyl)methyl-
CID 574471
1a,4-Dimethyl-6-[(4-methyl-1-piperidinyl)methyl]decahydrooxireno[2',3':7,8]naphtho[1,2-b]furan-7(2H)-one
CID 574474
1a,4-Dimethyl-6-[(4-methyl-1-piperazinyl)methyl]decahydrooxireno[2',3':7,8]naphtho[1,2-b]furan-7(2H)-one
CID 574785
(3S,3aR,8aR,9aR)-3-((4-ethylpiperazin-1-yl)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397027
(3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 132761421
(3S,3aR,5R,8aR,9aR)-3-[(2-morpholin-4-ylethylamino)methyl]spiro[3,3a,4,4a,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 141710159
(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 904533

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 3256464) is 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CN1CCN(CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)CC1.
What is the InChIKey of 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is RDVWTAVXWLTMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-19-4-3-5-20(13-24-20)17(19)10-14-15(18(23)25-16(14)11-19)12-22-8-6-21(2)7-9-22/h14-17H,3-13H2,1-2H3.
What are the key properties of 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 348.49 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 3256464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).