isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate

C51H67N5O10S — CID 10175907

IUPACisoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate
SMILES[H]/N=C(/Cc1ccc(C#CCO[C@@]2(C)C[C@@H](C)C3=NCCN4C(=O)O[C@](C)([C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]4[C@H]3C)s1)OCc1cncc2ccccc12
InChIInChI=1S/C51H67N5O10S/c1-11-40-51(8)45-31(4)42(54-20-21-56(45)49(60)66-51)29(2)25-50(7,46(32(5)43(57)33(6)47(59)64-40)65-48-44(58)39(55(9)10)23-30(3)63-48)62-22-14-16-36-18-19-37(67-36)24-41(52)61-28-35-27-53-26-34-15-12-13-17-38(34)35/h12-13,15,17-19,26-27,29-33,39-40,44-46,48,52,58H,11,20-25,28H2,1-10H3/b52-41-/t29-,30-,31+,32+,33-,39+,40-,44-,45-,46-,48+,50+,51-/m1/s1
InChIKeyOCZRHRSJOIAXTA-DTTJOZEZSA-N
MW942.19 g/mol
LogP6.84
Rot. Bonds10

About isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate

isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate (PubChem CID 10175907) has the molecular formula C51H67N5O10S and a molecular weight of 942.19 g/mol. Its IUPAC name is isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate.

Molecular Properties

Compound Nameisoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate
PubChem CID10175907
Molecular FormulaC51H67N5O10S
Molecular Weight942.19 g/mol
Exact Mass941.46
IUPAC Nameisoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate
SMILES[H]/N=C(/Cc1ccc(C#CCO[C@@]2(C)C[C@@H](C)C3=NCCN4C(=O)O[C@](C)([C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]4[C@H]3C)s1)OCc1cncc2ccccc12
InChIInChI=1S/C51H67N5O10S/c1-11-40-51(8)45-31(4)42(54-20-21-56(45)49(60)66-51)29(2)25-50(7,46(32(5)43(57)33(6)47(59)64-40)65-48-44(58)39(55(9)10)23-30(3)63-48)62-22-14-16-36-18-19-37(67-36)24-41(52)61-28-35-27-53-26-34-15-12-13-17-38(34)35/h12-13,15,17-19,26-27,29-33,39-40,44-46,48,52,58H,11,20-25,28H2,1-10H3/b52-41-/t29-,30-,31+,32+,33-,39+,40-,44-,45-,46-,48+,50+,51-/m1/s1
InChIKeyOCZRHRSJOIAXTA-DTTJOZEZSA-N
XLogP6.84
TPSA182.40 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.19
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate with MolForge

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Related Compounds

5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
CID 25085754
5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-[4-(thiadiazol-5-yl)phenyl]thiophene-2-carboxamide
CID 10153811
(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 25091611
(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 22770589
(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-4-(3-quinolin-6-ylprop-2-ynoxy)-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 25077615
(2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 23327190
(2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 10212921
5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
CID 10010775
1-[5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]prop-1-ynyl]thiophen-2-yl]-3-pyridin-4-ylurea
CID 10463309
(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 11765914
(2R,4S,5S,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,12,19-pentamethyl-8-prop-2-enyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 135853113
(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 10169566

Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate?
The IUPAC name of isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate (CID 10175907) is isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate.
What is the SMILES notation for isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate?
The canonical SMILES for isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate is [H]/N=C(/Cc1ccc(C#CCO[C@@]2(C)C[C@@H](C)C3=NCCN4C(=O)O[C@](C)([C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]4[C@H]3C)s1)OCc1cncc2ccccc12.
What is the InChIKey of isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate?
The InChIKey is OCZRHRSJOIAXTA-DTTJOZEZSA-N. The full InChI is InChI=1S/C51H67N5O10S/c1-11-40-51(8)45-31(4)42(54-20-21-56(45)49(60)66-51)29(2)25-50(7,46(32(5)43(57)33(6)47(59)64-40)65-48-44(58)39(55(9)10)23-30(3)63-48)62-22-14-16-36-18-19-37(67-36)24-41(52)61-28-35-27-53-26-34-15-12-13-17-38(34)35/h12-13,15,17-19,26-27,29-33,39-40,44-46,48,52,58H,11,20-25,28H2,1-10H3/b52-41-/t29-,30-,31+,32+,33-,39+,40-,44-,45-,46-,48+,50+,51-/m1/s1.
What are the key properties of isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate?
isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate has a molecular weight of 942.19 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate is sourced from PubChem (CID 10175907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).