4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide

C25H35N3O5 — CID 163148569

IUPAC4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CCN(c5ccc([NH+]([O-])O)cc5)CC4)[C@H]3[C@@H]3O[C@@]132
InChIInChI=1S/C25H35N3O5/c1-16-4-3-9-24(2)14-20-21(22-25(16,24)33-22)19(23(29)32-20)15-26-10-12-27(13-11-26)17-5-7-18(8-6-17)28(30)31/h5-8,16,19-22,28,30H,3-4,9-15H2,1-2H3/t16-,19?,20+,21+,22-,24+,25-/m0/s1
InChIKeyMMFCAWXTTNQKEL-IJQZVVLCSA-N
MW457.57 g/mol
LogP1.74
Rot. Bonds4

About 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide

4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163148569) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
PubChem CID163148569
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Name4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CCN(c5ccc([NH+]([O-])O)cc5)CC4)[C@H]3[C@@H]3O[C@@]132
InChIInChI=1S/C25H35N3O5/c1-16-4-3-9-24(2)14-20-21(22-25(16,24)33-22)19(23(29)32-20)15-26-10-12-27(13-11-26)17-5-7-18(8-6-17)28(30)31/h5-8,16,19-22,28,30H,3-4,9-15H2,1-2H3/t16-,19?,20+,21+,22-,24+,25-/m0/s1
InChIKeyMMFCAWXTTNQKEL-IJQZVVLCSA-N
XLogP1.74
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide with MolForge

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Related Compounds

(1S,3S,4S,5R,8R,10S,14R)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 162958271
(1R,3S,4R,5S,8R,10R,14S)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6570680
(1R,3S,4R,5S,8R,10R,14S)-5-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6570404
5-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3255252
(1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 162885047
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3786111
(1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 7095034
(1S,3S,4R,5R,8R,10R,14S)-5-[(4-ethylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 124867707
(1S,3S,4S,5R,8R,10S,14R)-5-[(4-benzylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 163071902
5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 4838112
(1R,3S,4R,5S,8R,10R,14S)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 40891031
(1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6574725

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide (CID 163148569) is 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CCN(c5ccc([NH+]([O-])O)cc5)CC4)[C@H]3[C@@H]3O[C@@]132.
What is the InChIKey of 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is MMFCAWXTTNQKEL-IJQZVVLCSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-16-4-3-9-24(2)14-20-21(22-25(16,24)33-22)19(23(29)32-20)15-26-10-12-27(13-11-26)17-5-7-18(8-6-17)28(30)31/h5-8,16,19-22,28,30H,3-4,9-15H2,1-2H3/t16-,19?,20+,21+,22-,24+,25-/m0/s1.
What are the key properties of 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide?
4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 457.57 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163148569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).