[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate

C40H50F3N5O12S — CID 122698710

IUPAC[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate
SMILESCC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC(=O)O)c4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C40H50F3N5O12S/c1-6-22-15-21(2)9-7-8-10-23-18-39(23,35(51)47-61(55,56)26-12-13-26)46-32(49)29-17-25(20-48(29)34(50)31(22)45-36(52)60-38(3,4)40(41,42)43)58-33-27-14-11-24(57-5)16-28(27)30(19-44-33)59-37(53)54/h8,10-11,14,16,19,21-23,25-26,29,31H,6-7,9,12-13,15,17-18,20H2,1-5H3,(H,45,52)(H,46,49)(H,47,51)(H,53,54)/b10-8-/t21-,22-,23-,25-,29+,31+,39-/m1/s1
InChIKeyGTZLZMFCQPMSGD-HHUZHKTMSA-N
MW881.92 g/mol
LogP4.97
Rot. Bonds10

About [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate

[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate (PubChem CID 122698710) has the molecular formula C40H50F3N5O12S and a molecular weight of 881.92 g/mol. Its IUPAC name is [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate
PubChem CID122698710
Molecular FormulaC40H50F3N5O12S
Molecular Weight881.92 g/mol
Exact Mass881.31
IUPAC Name[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate
SMILESCC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC(=O)O)c4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C40H50F3N5O12S/c1-6-22-15-21(2)9-7-8-10-23-18-39(23,35(51)47-61(55,56)26-12-13-26)46-32(49)29-17-25(20-48(29)34(50)31(22)45-36(52)60-38(3,4)40(41,42)43)58-33-27-14-11-24(57-5)16-28(27)30(19-44-33)59-37(53)54/h8,10-11,14,16,19,21-23,25-26,29,31H,6-7,9,12-13,15,17-18,20H2,1-5H3,(H,45,52)(H,46,49)(H,47,51)(H,53,54)/b10-8-/t21-,22-,23-,25-,29+,31+,39-/m1/s1
InChIKeyGTZLZMFCQPMSGD-HHUZHKTMSA-N
XLogP4.97
TPSA228.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.92
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate with MolForge

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Related Compounds

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005273
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 78320550
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-(diethylamino)-6-methoxyisoquinolin-1-yl]oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430301
ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 144609624
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123862244
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123586678
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71004955
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005348
(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430315
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2'-(cyclopropylsulfonylcarbamoyl)-17-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-4-ethyl-6-methyl-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-3-yl]carbamate
CID 123173581
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005259
tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 86683240

Frequently Asked Questions

What is the IUPAC name of [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate (CID 122698710) is [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC(=O)O)c4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F.
What is the InChIKey of [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate?
The InChIKey is GTZLZMFCQPMSGD-HHUZHKTMSA-N. The full InChI is InChI=1S/C40H50F3N5O12S/c1-6-22-15-21(2)9-7-8-10-23-18-39(23,35(51)47-61(55,56)26-12-13-26)46-32(49)29-17-25(20-48(29)34(50)31(22)45-36(52)60-38(3,4)40(41,42)43)58-33-27-14-11-24(57-5)16-28(27)30(19-44-33)59-37(53)54/h8,10-11,14,16,19,21-23,25-26,29,31H,6-7,9,12-13,15,17-18,20H2,1-5H3,(H,45,52)(H,46,49)(H,47,51)(H,53,54)/b10-8-/t21-,22-,23-,25-,29+,31+,39-/m1/s1.
What are the key properties of [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate?
[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate has a molecular weight of 881.92 g/mol, XLogP of 4.97, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate is sourced from PubChem (CID 122698710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).