(1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate

C41H62F3N5O10S — CID 144609601

IUPAC(1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate
SMILESCNC(=O)OC(C)(C)C(F)(F)F.COc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)CC(=O)N4C3)c2cc1OC.[H][H].[H][H].[H][H]
InChIInChI=1S/C35H46N4O8S.C6H10F3NO2.3H2/c1-21-8-6-7-9-24-19-35(24,33(42)38-48(43,44)34(3)11-12-34)37-31(41)27-17-25(20-39(27)30(40)15-22(2)14-21)47-32-26-18-29(46-5)28(45-4)16-23(26)10-13-36-32;1-5(2,6(7,8)9)12-4(11)10-3;;;/h7,9-10,13,16,18,21-22,24-25,27H,6,8,11-12,14-15,17,19-20H2,1-5H3,(H,37,41)(H,38,42);1-3H3,(H,10,11);3*1H/b9-7-;;;;/t21-,22+,24+,25+,27-,35+;;;;/m0..../s1
InChIKeyBYJZDLIOTASKRM-QBBHBSOFSA-N
MW874.03 g/mol
LogP6.30
Rot. Bonds8

About (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate

(1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate (PubChem CID 144609601) has the molecular formula C41H62F3N5O10S and a molecular weight of 874.03 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate.

Molecular Properties

Compound Name(1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate
PubChem CID144609601
Molecular FormulaC41H62F3N5O10S
Molecular Weight874.03 g/mol
Exact Mass873.42
IUPAC Name(1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate
SMILESCNC(=O)OC(C)(C)C(F)(F)F.COc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)CC(=O)N4C3)c2cc1OC.[H][H].[H][H].[H][H]
InChIInChI=1S/C35H46N4O8S.C6H10F3NO2.3H2/c1-21-8-6-7-9-24-19-35(24,33(42)38-48(43,44)34(3)11-12-34)37-31(41)27-17-25(20-39(27)30(40)15-22(2)14-21)47-32-26-18-29(46-5)28(45-4)16-23(26)10-13-36-32;1-5(2,6(7,8)9)12-4(11)10-3;;;/h7,9-10,13,16,18,21-22,24-25,27H,6,8,11-12,14-15,17,19-20H2,1-5H3,(H,37,41)(H,38,42);1-3H3,(H,10,11);3*1H/b9-7-;;;;/t21-,22+,24+,25+,27-,35+;;;;/m0..../s1
InChIKeyBYJZDLIOTASKRM-QBBHBSOFSA-N
XLogP6.30
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.03
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate with MolForge

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Related Compounds

tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen
CID 144609881
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 71005481
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430041
(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 118430260
(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 75202568
(1S,4R,6S,7Z,11S,13R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 163589418
(1S,4R,6S,7Z,11S,13R,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 71005076
(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
tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 78324322
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90399676
(1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 144609513
tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 75204325

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate?
The IUPAC name of (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate (CID 144609601) is (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate.
What is the SMILES notation for (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate?
The canonical SMILES for (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate is CNC(=O)OC(C)(C)C(F)(F)F.COc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)CC(=O)N4C3)c2cc1OC.[H][H].[H][H].[H][H].
What is the InChIKey of (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate?
The InChIKey is BYJZDLIOTASKRM-QBBHBSOFSA-N. The full InChI is InChI=1S/C35H46N4O8S.C6H10F3NO2.3H2/c1-21-8-6-7-9-24-19-35(24,33(42)38-48(43,44)34(3)11-12-34)37-31(41)27-17-25(20-39(27)30(40)15-22(2)14-21)47-32-26-18-29(46-5)28(45-4)16-23(26)10-13-36-32;1-5(2,6(7,8)9)12-4(11)10-3;;;/h7,9-10,13,16,18,21-22,24-25,27H,6,8,11-12,14-15,17,19-20H2,1-5H3,(H,37,41)(H,38,42);1-3H3,(H,10,11);3*1H/b9-7-;;;;/t21-,22+,24+,25+,27-,35+;;;;/m0..../s1.
What are the key properties of (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate?
(1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate has a molecular weight of 874.03 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,11S,13R,18R)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate is sourced from PubChem (CID 144609601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).