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

C24H33N3O2 — CID 25420769

IUPAC(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-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(c5ccccn5)CC4)[C@H]3C[C@@H]12
InChIInChI=1S/C24H33N3O2/c1-17-6-5-8-24(2)15-21-18(14-20(17)24)19(23(28)29-21)16-26-10-12-27(13-11-26)22-7-3-4-9-25-22/h3-4,7,9,18-21H,1,5-6,8,10-16H2,2H3/t18-,19+,20+,21-,24-/m1/s1
InChIKeyQMEJGQOTWQAANE-IZBDVAQHSA-N
MW395.55 g/mol
LogP3.52
Rot. Bonds3

About (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-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-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 25420769) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-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-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID25420769
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-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(c5ccccn5)CC4)[C@H]3C[C@@H]12
InChIInChI=1S/C24H33N3O2/c1-17-6-5-8-24(2)15-21-18(14-20(17)24)19(23(28)29-21)16-26-10-12-27(13-11-26)22-7-3-4-9-25-22/h3-4,7,9,18-21H,1,5-6,8,10-16H2,2H3/t18-,19+,20+,21-,24-/m1/s1
InChIKeyQMEJGQOTWQAANE-IZBDVAQHSA-N
XLogP3.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-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

[8,11-Dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565359
[8,11-Dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565433
3,3-diethyl-5-(2-(4-(pyridin-2-yl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86274343
US9802924, Entry 35
CID 86272898
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 44563536
US9802924, Entry 26
CID 86274099
US10544117, Entry 230063
CID 118947338
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 44563537
US9802924, Entry 34
CID 117632435
(3R,3aS,4S,5R,6S,7aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 57561782
(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 91273927
(3R)-3-[2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837545

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-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-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 25420769) is (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-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-[(4-pyridin-2-ylpiperazin-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-[(4-pyridin-2-ylpiperazin-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(c5ccccn5)CC4)[C@H]3C[C@@H]12.
What is the InChIKey of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is QMEJGQOTWQAANE-IZBDVAQHSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-17-6-5-8-24(2)15-21-18(14-20(17)24)19(23(28)29-21)16-26-10-12-27(13-11-26)22-7-3-4-9-25-22/h3-4,7,9,18-21H,1,5-6,8,10-16H2,2H3/t18-,19+,20+,21-,24-/m1/s1.
What are the key properties of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-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-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 395.55 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 25420769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).