tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen

C43H70N6O9S — CID 144609524

IUPACtert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen
SMILESCC.COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(N(C)C)cc12.[H][H].[H][H].[H][H]
InChIInChI=1S/C41H58N6O9S.C2H6.3H2/c1-24-12-10-11-13-26-21-41(26,37(50)45-57(52,53)40(6)16-17-40)44-34(48)31-20-28(23-47(31)36(49)33(25(2)18-24)43-38(51)56-39(3,4)5)55-35-29-15-14-27(46(7)8)19-30(29)32(54-9)22-42-35;1-2;;;/h11,13-15,19,22,24-26,28,31,33H,10,12,16-18,20-21,23H2,1-9H3,(H,43,51)(H,44,48)(H,45,50);1-2H3;3*1H/b13-11-;;;;/t24-,25-,26-,28-,31+,33+,41-;;;;/m1..../s1
InChIKeyIZNLLWWNBCNXCY-VGFSGJCISA-N
MW847.13 g/mol
LogP6.20
Rot. Bonds8

About tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen (PubChem CID 144609524) has the molecular formula C43H70N6O9S and a molecular weight of 847.13 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen
PubChem CID144609524
Molecular FormulaC43H70N6O9S
Molecular Weight847.13 g/mol
Exact Mass846.49
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen
SMILESCC.COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(N(C)C)cc12.[H][H].[H][H].[H][H]
InChIInChI=1S/C41H58N6O9S.C2H6.3H2/c1-24-12-10-11-13-26-21-41(26,37(50)45-57(52,53)40(6)16-17-40)44-34(48)31-20-28(23-47(31)36(49)33(25(2)18-24)43-38(51)56-39(3,4)5)55-35-29-15-14-27(46(7)8)19-30(29)32(54-9)22-42-35;1-2;;;/h11,13-15,19,22,24-26,28,31,33H,10,12,16-18,20-21,23H2,1-9H3,(H,43,51)(H,44,48)(H,45,50);1-2H3;3*1H/b13-11-;;;;/t24-,25-,26-,28-,31+,33+,41-;;;;/m1..../s1
InChIKeyIZNLLWWNBCNXCY-VGFSGJCISA-N
XLogP6.20
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.13
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen 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

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-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 118430292
tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 122614123
(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 89182383
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005276
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-[18-(4-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 123807853
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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 71005085
tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 86683201
tert-butyl N-[(1S,7Z,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 122614332
tert-butyl 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 71005107
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
tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123561438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen (CID 144609524) is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen is CC.COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(N(C)C)cc12.[H][H].[H][H].[H][H].
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen?
The InChIKey is IZNLLWWNBCNXCY-VGFSGJCISA-N. The full InChI is InChI=1S/C41H58N6O9S.C2H6.3H2/c1-24-12-10-11-13-26-21-41(26,37(50)45-57(52,53)40(6)16-17-40)44-34(48)31-20-28(23-47(31)36(49)33(25(2)18-24)43-38(51)56-39(3,4)5)55-35-29-15-14-27(46(7)8)19-30(29)32(54-9)22-42-35;1-2;;;/h11,13-15,19,22,24-26,28,31,33H,10,12,16-18,20-21,23H2,1-9H3,(H,43,51)(H,44,48)(H,45,50);1-2H3;3*1H/b13-11-;;;;/t24-,25-,26-,28-,31+,33+,41-;;;;/m1..../s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen?
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen has a molecular weight of 847.13 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethane;molecular hydrogen is sourced from PubChem (CID 144609524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).