7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol

C23H17Cl2N9O2 — CID 122623985

IUPAC7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESNc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c(Cl)n1
InChIInChI=1S/C23H17Cl2N9O2/c24-14-1-3-18(33-11-28-31-32-33)16(8-14)13-7-12-5-6-23(35,20(12)34(36)10-13)22-27-9-17(29-22)15-2-4-19(26)30-21(15)25/h1-4,7-11,35H,5-6H2,(H2,26,30)(H,27,29)
InChIKeyWRUAIWQCTWSNKN-UHFFFAOYSA-N
MW522.36 g/mol
LogP2.82
Rot. Bonds4

About 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol

7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 122623985) has the molecular formula C23H17Cl2N9O2 and a molecular weight of 522.36 g/mol. Its IUPAC name is 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.

Molecular Properties

Compound Name7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
PubChem CID122623985
Molecular FormulaC23H17Cl2N9O2
Molecular Weight522.36 g/mol
Exact Mass521.09
IUPAC Name7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESNc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c(Cl)n1
InChIInChI=1S/C23H17Cl2N9O2/c24-14-1-3-18(33-11-28-31-32-33)16(8-14)13-7-12-5-6-23(35,20(12)34(36)10-13)22-27-9-17(29-22)15-2-4-19(26)30-21(15)25/h1-4,7-11,35H,5-6H2,(H2,26,30)(H,27,29)
InChIKeyWRUAIWQCTWSNKN-UHFFFAOYSA-N
XLogP2.82
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.36
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol with MolForge

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Related Compounds

US10081617, Example 118
CID 122632613
US10081617, Example 106
CID 136215517
US10081617, Example 72
CID 122623871
US10081617, Example 83
CID 122623874
US10081617, Example 60
CID 122623920
US10081617, Example 25
CID 122623922
US10081617, Example 77
CID 122623953
US10081617, Example 26
CID 122623962
US10081617, Example 67
CID 122632627
US10081617, Example 71
CID 122632718
US10081617, Example 111
CID 134358290
US10081617, Example 23
CID 136215504

Frequently Asked Questions

What is the IUPAC name of 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The IUPAC name of 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 122623985) is 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.
What is the SMILES notation for 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The canonical SMILES for 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c(Cl)n1.
What is the InChIKey of 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The InChIKey is WRUAIWQCTWSNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N9O2/c24-14-1-3-18(33-11-28-31-32-33)16(8-14)13-7-12-5-6-23(35,20(12)34(36)10-13)22-27-9-17(29-22)15-2-4-19(26)30-21(15)25/h1-4,7-11,35H,5-6H2,(H2,26,30)(H,27,29).
What are the key properties of 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol has a molecular weight of 522.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 122623985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).