(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C27H38N2O2 — CID 137333628

IUPAC(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)C(C)C4)[C@H]3C[C@@H]12
InChIInChI=1S/C27H38N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7,9,13,20,22-25H,2,6,8,10-12,14-17H2,1,3-4H3/t20?,22-,23+,24+,25-,27-/m1/s1
InChIKeyBVOXDGZFFZFRNN-KCJNUBSSSA-N
MW422.61 g/mol
LogP4.82
Rot. Bonds3

About (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 137333628) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID137333628
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)C(C)C4)[C@H]3C[C@@H]12
InChIInChI=1S/C27H38N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7,9,13,20,22-25H,2,6,8,10-12,14-17H2,1,3-4H3/t20?,22-,23+,24+,25-,27-/m1/s1
InChIKeyBVOXDGZFFZFRNN-KCJNUBSSSA-N
XLogP4.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

US10544117, Entry 230062
CID 118947131
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 168281399
(3r,3Ar,4as,8ar,9ar)-8a-methyl-5-methylidene-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl} decahydronaphtho[2,3-b]furan-2-one
CID 7069368
(3r,3Ar,4s,4ar,5s,9ar)-4-hydroxy-4a,5-dimethyl-3-{[4-(4-fluorophenyl)-piperazino]methyl}-3a,4,4a,5,6,7,9,9a-octahydronaphtho [2,3-b]furan-2(3h)-one
CID 134822471
[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-(4-phenylpiperazin-1-yl)butanoate
CID 177644000
[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(4-phenylpiperazin-1-yl)propanoate
CID 177644637
5-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3728607
(3S,3aR,8aR,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16396953
(3S,3aS,4S,4aR,5S,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
CID 16396986
(3S,3aR,8aR,9aR)-3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-5,8a-dimethyl-3,3a,8,8a,9,9a-hexahydronaphtho[2,3-b]furan-2(7H)-one
CID 16397037
(3S,3aR,5S,8aR,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16397109
(3S,3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)decahydronaphtho[2,3-b]furan-2(3H)-one hydrochloride
CID 16397979

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 137333628) is (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)C(C)C4)[C@H]3C[C@@H]12.
What is the InChIKey of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is BVOXDGZFFZFRNN-KCJNUBSSSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7,9,13,20,22-25H,2,6,8,10-12,14-17H2,1,3-4H3/t20?,22-,23+,24+,25-,27-/m1/s1.
What are the key properties of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 422.61 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 137333628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).