4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide

C37H36ClN7O2 — CID 118859662

IUPAC4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide
SMILESO=C(NC1CC=CC1)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=1S/C37H36ClN7O2/c38-31-14-16-35(44-25-39-41-42-44)34(23-31)30-13-15-36(45(47)24-30)33(21-26-7-2-1-3-8-26)29-10-6-9-28(22-29)27-17-19-43(20-18-27)37(46)40-32-11-4-5-12-32/h1-10,13-16,22-25,27,32-33H,11-12,17-21H2,(H,40,46)/t33-/m0/s1
InChIKeyGILUFDJPLAOOLN-XIFFEERXSA-N
MW646.20 g/mol
LogP6.60
Rot. Bonds8

About 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide

4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide (PubChem CID 118859662) has the molecular formula C37H36ClN7O2 and a molecular weight of 646.20 g/mol. Its IUPAC name is 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide
PubChem CID118859662
Molecular FormulaC37H36ClN7O2
Molecular Weight646.20 g/mol
Exact Mass645.26
IUPAC Name4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide
SMILESO=C(NC1CC=CC1)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=1S/C37H36ClN7O2/c38-31-14-16-35(44-25-39-41-42-44)34(23-31)30-13-15-36(45(47)24-30)33(21-26-7-2-1-3-8-26)29-10-6-9-28(22-29)27-17-19-43(20-18-27)37(46)40-32-11-4-5-12-32/h1-10,13-16,22-25,27,32-33H,11-12,17-21H2,(H,40,46)/t33-/m0/s1
InChIKeyGILUFDJPLAOOLN-XIFFEERXSA-N
XLogP6.60
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.20
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide (CID 118859662) is 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide is O=C(NC1CC=CC1)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.
What is the InChIKey of 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide?
The InChIKey is GILUFDJPLAOOLN-XIFFEERXSA-N. The full InChI is InChI=1S/C37H36ClN7O2/c38-31-14-16-35(44-25-39-41-42-44)34(23-31)30-13-15-36(45(47)24-30)33(21-26-7-2-1-3-8-26)29-10-6-9-28(22-29)27-17-19-43(20-18-27)37(46)40-32-11-4-5-12-32/h1-10,13-16,22-25,27,32-33H,11-12,17-21H2,(H,40,46)/t33-/m0/s1.
What are the key properties of 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide?
4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide has a molecular weight of 646.20 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-cyclopent-3-en-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 118859662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).