methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate

C33H26ClN7O3 — CID 130237786

IUPACmethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
InChIInChI=1S/C33H26ClN7O3/c1-44-33(42)37-27-11-7-23(8-12-27)24-15-16-35-30(18-24)29(17-22-5-3-2-4-6-22)32-13-9-25(20-41(32)43)28-19-26(34)10-14-31(28)40-21-36-38-39-40/h2-16,18-21,29H,17H2,1H3,(H,37,42)
InChIKeyGEUMNOKBWUSLJR-UHFFFAOYSA-N
MW604.07 g/mol
LogP6.23
Rot. Bonds8

About methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate

methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate (PubChem CID 130237786) has the molecular formula C33H26ClN7O3 and a molecular weight of 604.07 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-phenylethyl]-4-pyridinyl]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-phenylethyl]-4-pyridinyl]phenyl]carbamate
PubChem CID130237786
Molecular FormulaC33H26ClN7O3
Molecular Weight604.07 g/mol
Exact Mass603.18
IUPAC Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
InChIInChI=1S/C33H26ClN7O3/c1-44-33(42)37-27-11-7-23(8-12-27)24-15-16-35-30(18-24)29(17-22-5-3-2-4-6-22)32-13-9-25(20-41(32)43)28-19-26(34)10-14-31(28)40-21-36-38-39-40/h2-16,18-21,29H,17H2,1H3,(H,37,42)
InChIKeyGEUMNOKBWUSLJR-UHFFFAOYSA-N
XLogP6.23
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.07
LogP ≤ 56.23
H-Bond Donors ≤ 51
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-phenylethyl]-4-pyridinyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenylethyl]-4-pyridinyl]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-phenylethyl]-4-pyridinyl]phenyl]carbamate (CID 130237786) is methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-4-pyridinyl]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-phenylethyl]-4-pyridinyl]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-phenylethyl]-4-pyridinyl]phenyl]carbamate is COC(=O)Nc1ccc(-c2ccnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)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-phenylethyl]-4-pyridinyl]phenyl]carbamate?
The InChIKey is GEUMNOKBWUSLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN7O3/c1-44-33(42)37-27-11-7-23(8-12-27)24-15-16-35-30(18-24)29(17-22-5-3-2-4-6-22)32-13-9-25(20-41(32)43)28-19-26(34)10-14-31(28)40-21-36-38-39-40/h2-16,18-21,29H,17H2,1H3,(H,37,42).
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-phenylethyl]-4-pyridinyl]phenyl]carbamate?
methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate has a molecular weight of 604.07 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 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-phenylethyl]-4-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 130237786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).