1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate

C32H29ClFN7O7S — CID 122623865

IUPAC1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c1F
InChIInChI=1S/C32H29ClFN7O7S/c1-17(47-31(43)48-21-5-3-2-4-6-21)46-29(42)27-26(34)23(15-49-27)24-13-35-30(37-24)32(44)10-9-18-11-19(14-41(45)28(18)32)22-12-20(33)7-8-25(22)40-16-36-38-39-40/h7-8,11-17,21,44H,2-6,9-10H2,1H3,(H,35,37)
InChIKeyVCHWJKQKRUZKBI-UHFFFAOYSA-N
MW710.14 g/mol
LogP5.38
Rot. Bonds8

About 1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate

1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (PubChem CID 122623865) has the molecular formula C32H29ClFN7O7S and a molecular weight of 710.14 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
PubChem CID122623865
Molecular FormulaC32H29ClFN7O7S
Molecular Weight710.14 g/mol
Exact Mass709.15
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c1F
InChIInChI=1S/C32H29ClFN7O7S/c1-17(47-31(43)48-21-5-3-2-4-6-21)46-29(42)27-26(34)23(15-49-27)24-13-35-30(37-24)32(44)10-9-18-11-19(14-41(45)28(18)32)22-12-20(33)7-8-25(22)40-16-36-38-39-40/h7-8,11-17,21,44H,2-6,9-10H2,1H3,(H,35,37)
InChIKeyVCHWJKQKRUZKBI-UHFFFAOYSA-N
XLogP5.38
TPSA181.28 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.14
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (CID 122623865) is 1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c1F.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The InChIKey is VCHWJKQKRUZKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN7O7S/c1-17(47-31(43)48-21-5-3-2-4-6-21)46-29(42)27-26(34)23(15-49-27)24-13-35-30(37-24)32(44)10-9-18-11-19(14-41(45)28(18)32)22-12-20(33)7-8-25(22)40-16-36-38-39-40/h7-8,11-17,21,44H,2-6,9-10H2,1H3,(H,35,37).
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate has a molecular weight of 710.14 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 122623865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).