methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate

C28H25ClN8O3 — CID 118695618

IUPACmethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])[nH]2)cc1
InChIInChI=1S/C28H25ClN8O3/c1-40-28(38)32-21-8-4-18(5-9-21)24-14-30-27(33-24)23(12-17-2-3-17)26-10-6-19(15-37(26)39)22-13-20(29)7-11-25(22)36-16-31-34-35-36/h4-11,13-17,23H,2-3,12H2,1H3,(H,30,33)(H,32,38)
InChIKeyNZDKUHZJPGPZIX-UHFFFAOYSA-N
MW557.01 g/mol
LogP5.12
Rot. Bonds8

About methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 118695618) has the molecular formula C28H25ClN8O3 and a molecular weight of 557.01 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
PubChem CID118695618
Molecular FormulaC28H25ClN8O3
Molecular Weight557.01 g/mol
Exact Mass556.17
IUPAC Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])[nH]2)cc1
InChIInChI=1S/C28H25ClN8O3/c1-40-28(38)32-21-8-4-18(5-9-21)24-14-30-27(33-24)23(12-17-2-3-17)26-10-6-19(15-37(26)39)22-13-20(29)7-11-25(22)36-16-31-34-35-36/h4-11,13-17,23H,2-3,12H2,1H3,(H,30,33)(H,32,38)
InChIKeyNZDKUHZJPGPZIX-UHFFFAOYSA-N
XLogP5.12
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate (CID 118695618) is methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])[nH]2)cc1.
What is the InChIKey of methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate?
The InChIKey is NZDKUHZJPGPZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN8O3/c1-40-28(38)32-21-8-4-18(5-9-21)24-14-30-27(33-24)23(12-17-2-3-17)26-10-6-19(15-37(26)39)22-13-20(29)7-11-25(22)36-16-31-34-35-36/h4-11,13-17,23H,2-3,12H2,1H3,(H,30,33)(H,32,38).
What are the key properties of methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate?
methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 557.01 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 118695618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).