4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide

C25H35N3O4 — CID 163147280

IUPAC4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc([NH+]([O-])O)cc5)CC4)[C@@H]3C[C@H]12
InChIInChI=1S/C25H35N3O4/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)32-23)16-26-10-12-27(13-11-26)18-5-7-19(8-6-18)28(30)31/h5-8,20-23,28,30H,1,3-4,9-16H2,2H3/t20-,21+,22+,23+,25+/m0/s1
InChIKeyMBHINYFKIIHROX-BKXWLNCVSA-N
MW441.57 g/mol
LogP2.53
Rot. Bonds4

About 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide

4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163147280) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
PubChem CID163147280
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc([NH+]([O-])O)cc5)CC4)[C@@H]3C[C@H]12
InChIInChI=1S/C25H35N3O4/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)32-23)16-26-10-12-27(13-11-26)18-5-7-19(8-6-18)28(30)31/h5-8,20-23,28,30H,1,3-4,9-16H2,2H3/t20-,21+,22+,23+,25+/m0/s1
InChIKeyMBHINYFKIIHROX-BKXWLNCVSA-N
XLogP2.53
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide with MolForge

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Related Compounds

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
(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
(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
(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
4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile
CID 11870962
4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
CID 163164627
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 25427511
(3S,3aR,4aS,8aR,9aR)-3-[[4-(3-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 11870706
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
(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
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 25426503
(3R,3aS,4aS,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)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 162882126

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide (CID 163147280) is 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc([NH+]([O-])O)cc5)CC4)[C@@H]3C[C@H]12.
What is the InChIKey of 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is MBHINYFKIIHROX-BKXWLNCVSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)32-23)16-26-10-12-27(13-11-26)18-5-7-19(8-6-18)28(30)31/h5-8,20-23,28,30H,1,3-4,9-16H2,2H3/t20-,21+,22+,23+,25+/m0/s1.
What are the key properties of 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?
4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 441.57 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163147280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).