N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

C26H31N3O5 — CID 163167324

IUPACN-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
SMILESCC(C(=O)N1CC2CC(C1)c1ccc([NH+]([O-])O)c(=O)n1C2)c1ccc(CC2CCCC2=O)cc1
InChIInChI=1S/C26H31N3O5/c1-16(19-7-5-17(6-8-19)11-20-3-2-4-24(20)30)25(31)27-13-18-12-21(15-27)22-9-10-23(29(33)34)26(32)28(22)14-18/h5-10,16,18,20-21,29,33H,2-4,11-15H2,1H3
InChIKeyTYVSKFZQYUOVLC-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.91
Rot. Bonds5

About N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (PubChem CID 163167324) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.

Molecular Properties

Compound NameN-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
PubChem CID163167324
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC NameN-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
SMILESCC(C(=O)N1CC2CC(C1)c1ccc([NH+]([O-])O)c(=O)n1C2)c1ccc(CC2CCCC2=O)cc1
InChIInChI=1S/C26H31N3O5/c1-16(19-7-5-17(6-8-19)11-20-3-2-4-24(20)30)25(31)27-13-18-12-21(15-27)22-9-10-23(29(33)34)26(32)28(22)14-18/h5-10,16,18,20-21,29,33H,2-4,11-15H2,1H3
InChIKeyTYVSKFZQYUOVLC-UHFFFAOYSA-N
XLogP1.91
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124861725
sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate
CID 173000744
N-hydroxy-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163168731
2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one
CID 118474303
(9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163121941
(9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163118970
N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 71735846
N-hydroxy-6-oxo-11-[1-(tetrazol-1-yl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163180267
2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 71735844
2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one
CID 163092884
2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile
CID 158589542
(1R,9S)-11-[(2S)-2-aminopropanoyl]-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644644

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The IUPAC name of N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (CID 163167324) is N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.
What is the SMILES notation for N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The canonical SMILES for N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is CC(C(=O)N1CC2CC(C1)c1ccc([NH+]([O-])O)c(=O)n1C2)c1ccc(CC2CCCC2=O)cc1.
What is the InChIKey of N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The InChIKey is TYVSKFZQYUOVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-16(19-7-5-17(6-8-19)11-20-3-2-4-24(20)30)25(31)27-13-18-12-21(15-27)22-9-10-23(29(33)34)26(32)28(22)14-18/h5-10,16,18,20-21,29,33H,2-4,11-15H2,1H3.
What are the key properties of N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide has a molecular weight of 465.55 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is sourced from PubChem (CID 163167324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).