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

C22H35NO3 — CID 3647390

IUPAC3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC1(C)CCCN(CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)C1
InChIInChI=1S/C22H35NO3/c1-20(2)6-5-9-23(13-20)12-16-15-10-18-21(3,11-17(15)26-19(16)24)7-4-8-22(18)14-25-22/h15-18H,4-14H2,1-3H3
InChIKeyFNZNQMPYMHYTSI-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.64
Rot. Bonds2

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

3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 3647390) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID3647390
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC1(C)CCCN(CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)C1
InChIInChI=1S/C22H35NO3/c1-20(2)6-5-9-23(13-20)12-16-15-10-18-21(3,11-17(15)26-19(16)24)7-4-8-22(18)14-25-22/h15-18H,4-14H2,1-3H3
InChIKeyFNZNQMPYMHYTSI-UHFFFAOYSA-N
XLogP3.64
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[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)-4-[3-(3,3-Dimethyl-piperidin-1-yl)-propyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 44382865
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(piperidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11875928
(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 135397588
(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
(1R,3S,4R,5R,8R,10R,14S)-5-[(dimethylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 135397048
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399572
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((3-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399988
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of 3-[(3,3-dimethylpiperidin-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 3647390) is 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[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 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CC1(C)CCCN(CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)C1.
What is the InChIKey of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is FNZNQMPYMHYTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-20(2)6-5-9-23(13-20)12-16-15-10-18-21(3,11-17(15)26-19(16)24)7-4-8-22(18)14-25-22/h15-18H,4-14H2,1-3H3.
What are the key properties of 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 361.53 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 3647390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).