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

C25H40N2O2 — CID 29145364

IUPAC(3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-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(C5CCCCC5)CC4)[C@H]3C[C@H]12
InChIInChI=1S/C25H40N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h19-23H,1,3-17H2,2H3/t20-,21+,22-,23-,25-/m1/s1
InChIKeyDMMIXJHWIBEAFH-FYEJASGKSA-N
MW400.61 g/mol
LogP4.25
Rot. Bonds3

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

(3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 29145364) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID29145364
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name(3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-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(C5CCCCC5)CC4)[C@H]3C[C@H]12
InChIInChI=1S/C25H40N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h19-23H,1,3-17H2,2H3/t20-,21+,22-,23-,25-/m1/s1
InChIKeyDMMIXJHWIBEAFH-FYEJASGKSA-N
XLogP4.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

8a-methyl-5-methylidene-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 4966338
(3R,3aS,4aS,8aR,9aS)-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 11875930
8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 4262968
8a-methyl-5-methylidene-3-(morpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3837067
8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3733697
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-phenylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7069554
(3S,3aR,4aS,8aR,9aR)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11872486
(3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7069368
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3563695
(3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163068388
(3R,3aS,4aS,8aR,9aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163069572
(3S,3aS,4aR,8aR,9aR)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163082897

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 29145364) is (3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-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(C5CCCCC5)CC4)[C@H]3C[C@H]12.
What is the InChIKey of (3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is DMMIXJHWIBEAFH-FYEJASGKSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h19-23H,1,3-17H2,2H3/t20-,21+,22-,23-,25-/m1/s1.
What are the key properties of (3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 400.61 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 29145364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).