N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide

C56H59F3N6O11 — CID 167221806

IUPACN-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide
SMILESO=C(CCOCc1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C56H59F3N6O11/c57-56(58,59)48-32-62-33-49(64-48)65-51-52(67)53(68)55(36-75-54(51)76-55)35-73-28-27-71-26-25-70-24-23-69-22-19-63-50(66)16-20-72-34-38-9-12-44(43-6-2-4-40-14-18-61-31-46(40)43)47(29-38)74-21-15-37-7-10-41(11-8-37)42-5-1-3-39-13-17-60-30-45(39)42/h1-14,17-18,29-33,51-54,67-68H,15-16,19-28,34-36H2,(H,63,66)(H,64,65)/t51-,52-,53-,54+,55+/m1/s1
InChIKeyDWVJKWUYBJACGB-ATCMEUCRSA-N
MW1049.11 g/mol
LogP6.96
Rot. Bonds27

About N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide

N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide (PubChem CID 167221806) has the molecular formula C56H59F3N6O11 and a molecular weight of 1049.11 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide
PubChem CID167221806
Molecular FormulaC56H59F3N6O11
Molecular Weight1049.11 g/mol
Exact Mass1048.42
IUPAC NameN-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide
SMILESO=C(CCOCc1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C56H59F3N6O11/c57-56(58,59)48-32-62-33-49(64-48)65-51-52(67)53(68)55(36-75-54(51)76-55)35-73-28-27-71-26-25-70-24-23-69-22-19-63-50(66)16-20-72-34-38-9-12-44(43-6-2-4-40-14-18-61-31-46(40)43)47(29-38)74-21-15-37-7-10-41(11-8-37)42-5-1-3-39-13-17-60-30-45(39)42/h1-14,17-18,29-33,51-54,67-68H,15-16,19-28,34-36H2,(H,63,66)(H,64,65)/t51-,52-,53-,54+,55+/m1/s1
InChIKeyDWVJKWUYBJACGB-ATCMEUCRSA-N
XLogP6.96
TPSA206.99 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.11
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide?
The IUPAC name of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide (CID 167221806) is N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide.
What is the SMILES notation for N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide?
The canonical SMILES for N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide is O=C(CCOCc1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide?
The InChIKey is DWVJKWUYBJACGB-ATCMEUCRSA-N. The full InChI is InChI=1S/C56H59F3N6O11/c57-56(58,59)48-32-62-33-49(64-48)65-51-52(67)53(68)55(36-75-54(51)76-55)35-73-28-27-71-26-25-70-24-23-69-22-19-63-50(66)16-20-72-34-38-9-12-44(43-6-2-4-40-14-18-61-31-46(40)43)47(29-38)74-21-15-37-7-10-41(11-8-37)42-5-1-3-39-13-17-60-30-45(39)42/h1-14,17-18,29-33,51-54,67-68H,15-16,19-28,34-36H2,(H,63,66)(H,64,65)/t51-,52-,53-,54+,55+/m1/s1.
What are the key properties of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide?
N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide has a molecular weight of 1049.11 g/mol, XLogP of 6.96, 27 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide is sourced from PubChem (CID 167221806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).