(1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C41H51F2N3O9S — CID 147833030

IUPAC(1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCOc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OCC5(C)CC5)C(=O)N4C3)c2cc1F
InChIInChI=1S/C41H51F2N3O9S/c1-24-7-5-6-8-27-20-40(27,38(50)45-56(51,52)41(43)12-13-41)21-33(47)32-17-28(55-36-30-18-31(42)34(53-4)16-26(30)9-14-44-36)22-46(32)37(49)29(25(2)15-24)19-35(48)54-23-39(3)10-11-39/h6,8-9,14,16,18,24-25,27-29,32H,5,7,10-13,15,17,19-23H2,1-4H3,(H,45,50)/b8-6-/t24-,25-,27-,28-,29+,32+,40-/m1/s1
InChIKeyHRLXPHZTMCXIPW-BEESLAFKSA-N
MW799.93 g/mol
LogP5.96
Rot. Bonds10

About (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 147833030) has the molecular formula C41H51F2N3O9S and a molecular weight of 799.93 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Name(1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID147833030
Molecular FormulaC41H51F2N3O9S
Molecular Weight799.93 g/mol
Exact Mass799.33
IUPAC Name(1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCOc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OCC5(C)CC5)C(=O)N4C3)c2cc1F
InChIInChI=1S/C41H51F2N3O9S/c1-24-7-5-6-8-27-20-40(27,38(50)45-56(51,52)41(43)12-13-41)21-33(47)32-17-28(55-36-30-18-31(42)34(53-4)16-26(30)9-14-44-36)22-46(32)37(49)29(25(2)15-24)19-35(48)54-23-39(3)10-11-39/h6,8-9,14,16,18,24-25,27-29,32H,5,7,10-13,15,17,19-23H2,1-4H3,(H,45,50)/b8-6-/t24-,25-,27-,28-,29+,32+,40-/m1/s1
InChIKeyHRLXPHZTMCXIPW-BEESLAFKSA-N
XLogP5.96
TPSA158.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.93
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate with MolForge

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Related Compounds

Bms-605339
CID 46862685
[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
CID 71005224
tert-butyl N-[(1S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(4,6-dimethoxy-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
CID 16076885
tert-butyl N-[(1S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(6-methoxy-3-phenyl-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
CID 16075886
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-4-[(6-methoxy-1-isoquinolyl)oxy]pyrrolidine-2-carboxamide
CID 16075920
(33R,35S,5S)-5-cyclohexyl-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-16-methoxy-10,10-dimethyl-4,7-dioxo-2,8-dioxa-6-aza-1(1,7)-isoquinolina-3(3,1)-pyrrolidinacyclotridecaphane-35-carboxamide
CID 53318743
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide
CID 53321371
(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide
CID 53325339
methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 58593822
tert-butyl N-[(1S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(5-methoxy-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
CID 58593957
methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 58594105
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005149

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The IUPAC name of (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 147833030) is (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.
What is the SMILES notation for (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The canonical SMILES for (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OCC5(C)CC5)C(=O)N4C3)c2cc1F.
What is the InChIKey of (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The InChIKey is HRLXPHZTMCXIPW-BEESLAFKSA-N. The full InChI is InChI=1S/C41H51F2N3O9S/c1-24-7-5-6-8-27-20-40(27,38(50)45-56(51,52)41(43)12-13-41)21-33(47)32-17-28(55-36-30-18-31(42)34(53-4)16-26(30)9-14-44-36)22-46(32)37(49)29(25(2)15-24)19-35(48)54-23-39(3)10-11-39/h6,8-9,14,16,18,24-25,27-29,32H,5,7,10-13,15,17,19-23H2,1-4H3,(H,45,50)/b8-6-/t24-,25-,27-,28-,29+,32+,40-/m1/s1.
What are the key properties of (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
(1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 799.93 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 147833030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).