methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate

C123H107Cl4N17O15S — CID 157395129

IUPACmethyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cnco4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cnco4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cocn4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4csnn4)c[n+]3[O-])C2)cc1
InChIInChI=1S/3C31H27ClN4O4.C30H26ClN5O3S/c2*1-39-31(37)35-24-8-4-20(5-9-24)22-13-28(34-15-22)27(12-19-2-3-19)29-11-6-21(17-36(29)38)26-14-23(32)7-10-25(26)30-16-33-18-40-30;1-39-31(37)35-24-8-4-20(5-9-24)22-13-28(33-15-22)27(12-19-2-3-19)30-11-6-21(16-36(30)38)26-14-23(32)7-10-25(26)29-17-40-18-34-29;1-39-30(37)33-23-8-4-19(5-9-23)21-13-27(32-15-21)26(12-18-2-3-18)29-11-6-20(16-36(29)38)25-14-22(31)7-10-24(25)28-17-40-35-34-28/h3*4-11,14-19,27H,2-3,12-13H2,1H3,(H,35,37);4-11,14-18,26H,2-3,12-13H2,1H3,(H,33,37)
InChIKeyBMMCRNDMEFNVNS-UHFFFAOYSA-N
MW2237.19 g/mol
LogP28.84
Rot. Bonds32

About methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate

methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate (PubChem CID 157395129) has the molecular formula C123H107Cl4N17O15S and a molecular weight of 2237.19 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
PubChem CID157395129
Molecular FormulaC123H107Cl4N17O15S
Molecular Weight2237.19 g/mol
Exact Mass2233.66
IUPAC Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cnco4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cnco4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cocn4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4csnn4)c[n+]3[O-])C2)cc1
InChIInChI=1S/3C31H27ClN4O4.C30H26ClN5O3S/c2*1-39-31(37)35-24-8-4-20(5-9-24)22-13-28(34-15-22)27(12-19-2-3-19)29-11-6-21(17-36(29)38)26-14-23(32)7-10-25(26)30-16-33-18-40-30;1-39-31(37)35-24-8-4-20(5-9-24)22-13-28(33-15-22)27(12-19-2-3-19)30-11-6-21(16-36(30)38)26-14-23(32)7-10-25(26)29-17-40-18-34-29;1-39-30(37)33-23-8-4-19(5-9-23)21-13-27(32-15-21)26(12-18-2-3-18)29-11-6-20(16-36(29)38)25-14-22(31)7-10-24(25)28-17-40-35-34-28/h3*4-11,14-19,27H,2-3,12-13H2,1H3,(H,35,37);4-11,14-18,26H,2-3,12-13H2,1H3,(H,33,37)
InChIKeyBMMCRNDMEFNVNS-UHFFFAOYSA-N
XLogP28.84
TPSA414.39 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002237.19
LogP ≤ 528.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]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-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate (CID 157395129) is methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cnco4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cnco4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cocn4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4csnn4)c[n+]3[O-])C2)cc1.
What is the InChIKey of methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The InChIKey is BMMCRNDMEFNVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C31H27ClN4O4.C30H26ClN5O3S/c2*1-39-31(37)35-24-8-4-20(5-9-24)22-13-28(34-15-22)27(12-19-2-3-19)29-11-6-21(17-36(29)38)26-14-23(32)7-10-25(26)30-16-33-18-40-30;1-39-31(37)35-24-8-4-20(5-9-24)22-13-28(33-15-22)27(12-19-2-3-19)30-11-6-21(16-36(30)38)26-14-23(32)7-10-25(26)29-17-40-18-34-29;1-39-30(37)33-23-8-4-19(5-9-23)21-13-27(32-15-21)26(12-18-2-3-18)29-11-6-20(16-36(29)38)25-14-22(31)7-10-24(25)28-17-40-35-34-28/h3*4-11,14-19,27H,2-3,12-13H2,1H3,(H,35,37);4-11,14-18,26H,2-3,12-13H2,1H3,(H,33,37).
What are the key properties of methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate has a molecular weight of 2237.19 g/mol, XLogP of 28.84, 32 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate);methyl N-[4-[2-[1-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate is sourced from PubChem (CID 157395129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).