7-[5-(6-amino-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

C23H18ClN9O2 — CID 122623991

IUPAC7-[5-(6-amino-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)cn1
InChIInChI=1S/C23H18ClN9O2/c24-16-2-3-19(32-12-28-30-31-32)17(8-16)15-7-13-5-6-23(34,21(13)33(35)11-15)22-27-10-18(29-22)14-1-4-20(25)26-9-14/h1-4,7-12,34H,5-6H2,(H2,25,26)(H,27,29)
InChIKeyGRQLDCWQTYEGEU-UHFFFAOYSA-N
MW487.91 g/mol
LogP2.17
Rot. Bonds4

About 7-[5-(6-amino-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-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 122623991) has the molecular formula C23H18ClN9O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is 7-[5-(6-amino-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-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 CID122623991
Molecular FormulaC23H18ClN9O2
Molecular Weight487.91 g/mol
Exact Mass487.13
IUPAC Name7-[5-(6-amino-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)cn1
InChIInChI=1S/C23H18ClN9O2/c24-16-2-3-19(32-12-28-30-31-32)17(8-16)15-7-13-5-6-23(34,21(13)33(35)11-15)22-27-10-18(29-22)14-1-4-20(25)26-9-14/h1-4,7-12,34H,5-6H2,(H2,25,26)(H,27,29)
InChIKeyGRQLDCWQTYEGEU-UHFFFAOYSA-N
XLogP2.17
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(6-amino-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-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 122623991) is 7-[5-(6-amino-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-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-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)cn1.
What is the InChIKey of 7-[5-(6-amino-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 GRQLDCWQTYEGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN9O2/c24-16-2-3-19(32-12-28-30-31-32)17(8-16)15-7-13-5-6-23(34,21(13)33(35)11-15)22-27-10-18(29-22)14-1-4-20(25)26-9-14/h1-4,7-12,34H,5-6H2,(H2,25,26)(H,27,29).
What are the key properties of 7-[5-(6-amino-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-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 487.91 g/mol, XLogP of 2.17, 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-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 122623991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).