N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide

C23H24N8O5 — CID 141280453

IUPACN'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide
SMILESN/C(=N\O)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/O)cn3)cc(C(=O)N3CCNCC3)c2)nc1
InChIInChI=1S/C23H24N8O5/c24-21(29-33)14-1-3-19(27-12-14)35-17-9-16(23(32)31-7-5-26-6-8-31)10-18(11-17)36-20-4-2-15(13-28-20)22(25)30-34/h1-4,9-13,26,33-34H,5-8H2,(H2,24,29)(H2,25,30)
InChIKeyCIGPUYYTHVXMDV-UHFFFAOYSA-N
MW492.50 g/mol
LogP1.30
Rot. Bonds7

About N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide

N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide (PubChem CID 141280453) has the molecular formula C23H24N8O5 and a molecular weight of 492.50 g/mol. Its IUPAC name is N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide
PubChem CID141280453
Molecular FormulaC23H24N8O5
Molecular Weight492.50 g/mol
Exact Mass492.19
IUPAC NameN'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide
SMILESN/C(=N\O)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/O)cn3)cc(C(=O)N3CCNCC3)c2)nc1
InChIInChI=1S/C23H24N8O5/c24-21(29-33)14-1-3-19(27-12-14)35-17-9-16(23(32)31-7-5-26-6-8-31)10-18(11-17)36-20-4-2-15(13-28-20)22(25)30-34/h1-4,9-13,26,33-34H,5-8H2,(H2,24,29)(H2,25,30)
InChIKeyCIGPUYYTHVXMDV-UHFFFAOYSA-N
XLogP1.30
TPSA193.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 140582565
1,4-diazepan-1-yl-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
CID 24770965
[6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119417259
1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
CID 91075205
[5-(1-aminoethenyl)-2-pyridinyl]-piperazin-1-ylmethanone
CID 144819088
6-(4-chloro-3-fluorophenoxy)-N'-hydroxypyridine-3-carboximidamide
CID 82716185
N'-hydroxy-6-(4-methylsulfonylphenoxy)pyridine-3-carboximidamide
CID 43807024
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
6-(2,3-dihydro-1H-isoindol-5-yloxy)pyridine-3-carboxamide
CID 59730173
N'-hydroxy-6-(4-propylphenoxy)pyridine-3-carboximidamide
CID 76946444
6-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)pyridine-3-carboxamide
CID 59730015

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide (CID 141280453) is N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide is N/C(=N\O)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/O)cn3)cc(C(=O)N3CCNCC3)c2)nc1.
What is the InChIKey of N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide?
The InChIKey is CIGPUYYTHVXMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O5/c24-21(29-33)14-1-3-19(27-12-14)35-17-9-16(23(32)31-7-5-26-6-8-31)10-18(11-17)36-20-4-2-15(13-28-20)22(25)30-34/h1-4,9-13,26,33-34H,5-8H2,(H2,24,29)(H2,25,30).
What are the key properties of N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide?
N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide has a molecular weight of 492.50 g/mol, XLogP of 1.30, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide is sourced from PubChem (CID 141280453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).