N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide

C58H86ClF2N10O6S+ — CID 171070799

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(OCCOCCOC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)C[N+]45CCCCCCCC5)CC3)c(F)c2F)C2C(C)C(C)SC2N2C(C)NNC12
InChIInChI=1S/C58H85ClF2N10O6S/c1-9-63-46(72)31-44-51-68-67-37(4)70(51)53-47(35(2)36(3)78-53)50(65-44)42-18-19-45(49(61)48(42)60)76-29-27-74-26-28-75-40-20-22-69(23-21-40)56-64-33-39(34-71(56)24-14-12-10-11-13-15-25-71)52(73)66-54-57(5,6)55(58(54,7)8)77-41-17-16-38(32-62)43(59)30-41/h16-19,30,35-37,39-40,44,47,51,53-56,64,67-68H,9-15,20-29,31,33-34H2,1-8H3,(H-,63,66,72,73)/p+1/t35?,36?,37?,39?,44-,47?,51?,53?,54?,55?,56?/m0/s1
InChIKeyZFOVUWLFNJDSOZ-HDGHDSLASA-O
MW1124.91 g/mol
LogP7.53
Rot. Bonds17

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide (PubChem CID 171070799) has the molecular formula C58H86ClF2N10O6S+ and a molecular weight of 1124.91 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide
PubChem CID171070799
Molecular FormulaC58H86ClF2N10O6S+
Molecular Weight1124.91 g/mol
Exact Mass1123.61
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(OCCOCCOC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)C[N+]45CCCCCCCC5)CC3)c(F)c2F)C2C(C)C(C)SC2N2C(C)NNC12
InChIInChI=1S/C58H85ClF2N10O6S/c1-9-63-46(72)31-44-51-68-67-37(4)70(51)53-47(35(2)36(3)78-53)50(65-44)42-18-19-45(49(61)48(42)60)76-29-27-74-26-28-75-40-20-22-69(23-21-40)56-64-33-39(34-71(56)24-14-12-10-11-13-15-25-71)52(73)66-54-57(5,6)55(58(54,7)8)77-41-17-16-38(32-62)43(59)30-41/h16-19,30,35-37,39-40,44,47,51,53-56,64,67-68H,9-15,20-29,31,33-34H2,1-8H3,(H-,63,66,72,73)/p+1/t35?,36?,37?,39?,44-,47?,51?,53?,54?,55?,56?/m0/s1
InChIKeyZFOVUWLFNJDSOZ-HDGHDSLASA-O
XLogP7.53
TPSA173.84 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.91
LogP ≤ 57.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide (CID 171070799) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide is CCNC(=O)C[C@@H]1N=C(c2ccc(OCCOCCOC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)C[N+]45CCCCCCCC5)CC3)c(F)c2F)C2C(C)C(C)SC2N2C(C)NNC12.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide?
The InChIKey is ZFOVUWLFNJDSOZ-HDGHDSLASA-O. The full InChI is InChI=1S/C58H85ClF2N10O6S/c1-9-63-46(72)31-44-51-68-67-37(4)70(51)53-47(35(2)36(3)78-53)50(65-44)42-18-19-45(49(61)48(42)60)76-29-27-74-26-28-75-40-20-22-69(23-21-40)56-64-33-39(34-71(56)24-14-12-10-11-13-15-25-71)52(73)66-54-57(5,6)55(58(54,7)8)77-41-17-16-38(32-62)43(59)30-41/h16-19,30,35-37,39-40,44,47,51,53-56,64,67-68H,9-15,20-29,31,33-34H2,1-8H3,(H-,63,66,72,73)/p+1/t35?,36?,37?,39?,44-,47?,51?,53?,54?,55?,56?/m0/s1.
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide has a molecular weight of 1124.91 g/mol, XLogP of 7.53, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[2-[2-[4-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3-difluorophenoxy]ethoxy]ethoxy]piperidin-1-yl]-2-aza-6-azoniaspiro[5.8]tetradecane-4-carboxamide is sourced from PubChem (CID 171070799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).