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

C47H65F2N5O9S — CID 146975137

IUPACtert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)ncc(N3CCN(CC(F)F)CC3)c2c1
InChIInChI=1S/C47H65F2N5O9S/c1-29-10-8-9-11-31-24-47(31,44(58)51-64(59,60)46(6)14-15-46)25-39(55)37-22-33(27-54(37)43(57)35(30(2)20-29)23-41(56)63-45(3,4)5)62-42-34-13-12-32(61-7)21-36(34)38(26-50-42)53-18-16-52(17-19-53)28-40(48)49/h9,11-13,21,26,29-31,33,35,37,40H,8,10,14-20,22-25,27-28H2,1-7H3,(H,51,58)/b11-9-/t29-,30-,31-,33-,35+,37+,47-/m1/s1
InChIKeyANETVYCIWSLCAX-ICLMBLNPSA-N
MW914.13 g/mol
LogP6.30
Rot. Bonds11

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

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 146975137) has the molecular formula C47H65F2N5O9S and a molecular weight of 914.13 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID146975137
Molecular FormulaC47H65F2N5O9S
Molecular Weight914.13 g/mol
Exact Mass913.45
IUPAC Nametert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)ncc(N3CCN(CC(F)F)CC3)c2c1
InChIInChI=1S/C47H65F2N5O9S/c1-29-10-8-9-11-31-24-47(31,44(58)51-64(59,60)46(6)14-15-46)25-39(55)37-22-33(27-54(37)43(57)35(30(2)20-29)23-41(56)63-45(3,4)5)62-42-34-13-12-32(61-7)21-36(34)38(26-50-42)53-18-16-52(17-19-53)28-40(48)49/h9,11-13,21,26,29-31,33,35,37,40H,8,10,14-20,22-25,27-28H2,1-7H3,(H,51,58)/b11-9-/t29-,30-,31-,33-,35+,37+,47-/m1/s1
InChIKeyANETVYCIWSLCAX-ICLMBLNPSA-N
XLogP6.30
TPSA164.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.13
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoroisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005155
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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 71005330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 146975137) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)ncc(N3CCN(CC(F)F)CC3)c2c1.
What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The InChIKey is ANETVYCIWSLCAX-ICLMBLNPSA-N. The full InChI is InChI=1S/C47H65F2N5O9S/c1-29-10-8-9-11-31-24-47(31,44(58)51-64(59,60)46(6)14-15-46)25-39(55)37-22-33(27-54(37)43(57)35(30(2)20-29)23-41(56)63-45(3,4)5)62-42-34-13-12-32(61-7)21-36(34)38(26-50-42)53-18-16-52(17-19-53)28-40(48)49/h9,11-13,21,26,29-31,33,35,37,40H,8,10,14-20,22-25,27-28H2,1-7H3,(H,51,58)/b11-9-/t29-,30-,31-,33-,35+,37+,47-/m1/s1.
What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 914.13 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 146975137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).