methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate

C34H27ClN6O3 — CID 118695886

IUPACmethyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
InChIInChI=1S/C34H27ClN6O3/c1-44-34(42)37-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-41(33)43)31-20-28(35)13-17-32(31)40-22-36-38-39-40/h2-17,19-22,30H,18H2,1H3,(H,37,42)/t30-/m0/s1
InChIKeyDQMXVKZVAVGVDA-PMERELPUSA-N
MW603.08 g/mol
LogP6.84
Rot. Bonds8

About methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate

methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate (PubChem CID 118695886) has the molecular formula C34H27ClN6O3 and a molecular weight of 603.08 g/mol. Its IUPAC name is methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate
PubChem CID118695886
Molecular FormulaC34H27ClN6O3
Molecular Weight603.08 g/mol
Exact Mass602.18
IUPAC Namemethyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
InChIInChI=1S/C34H27ClN6O3/c1-44-34(42)37-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-41(33)43)31-20-28(35)13-17-32(31)40-22-36-38-39-40/h2-17,19-22,30H,18H2,1H3,(H,37,42)/t30-/m0/s1
InChIKeyDQMXVKZVAVGVDA-PMERELPUSA-N
XLogP6.84
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate (CID 118695886) is methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1.
What is the InChIKey of methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate?
The InChIKey is DQMXVKZVAVGVDA-PMERELPUSA-N. The full InChI is InChI=1S/C34H27ClN6O3/c1-44-34(42)37-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-41(33)43)31-20-28(35)13-17-32(31)40-22-36-38-39-40/h2-17,19-22,30H,18H2,1H3,(H,37,42)/t30-/m0/s1.
What are the key properties of methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate?
methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate has a molecular weight of 603.08 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 118695886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).