(1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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

C46H57F3N6O10S — CID 123192638

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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
SMILESCCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3ncc(-c4ccc(OC)nc4)c4cc(OC)ccc34)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C46H57F3N6O10S/c1-8-27-19-26(2)11-9-10-12-29-22-45(29,41(58)54-66(60,61)44(5)17-18-44)53-38(56)35-21-31(25-55(35)40(57)37(27)52-42(59)65-43(3,4)46(47,48)49)64-39-32-15-14-30(62-6)20-33(32)34(24-51-39)28-13-16-36(63-7)50-23-28/h10,12-16,20,23-24,26-27,29,31,35,37H,8-9,11,17-19,21-22,25H2,1-7H3,(H,52,59)(H,53,56)(H,54,58)
InChIKeyWURINWNIWKPUMF-UHFFFAOYSA-N
MW943.05 g/mol
LogP6.37
Rot. Bonds11

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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 (PubChem CID 123192638) has the molecular formula C46H57F3N6O10S and a molecular weight of 943.05 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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
PubChem CID123192638
Molecular FormulaC46H57F3N6O10S
Molecular Weight943.05 g/mol
Exact Mass942.38
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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
SMILESCCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3ncc(-c4ccc(OC)nc4)c4cc(OC)ccc34)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C46H57F3N6O10S/c1-8-27-19-26(2)11-9-10-12-29-22-45(29,41(58)54-66(60,61)44(5)17-18-44)53-38(56)35-21-31(25-55(35)40(57)37(27)52-42(59)65-43(3,4)46(47,48)49)64-39-32-15-14-30(62-6)20-33(32)34(24-51-39)28-13-16-36(63-7)50-23-28/h10,12-16,20,23-24,26-27,29,31,35,37H,8-9,11,17-19,21-22,25H2,1-7H3,(H,52,59)(H,53,56)(H,54,58)
InChIKeyWURINWNIWKPUMF-UHFFFAOYSA-N
XLogP6.37
TPSA204.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.05
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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 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
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
CID 24862272
(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide
CID 25253646
(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13,24-trimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide
CID 25253647
(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide
CID 25254127
(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide
CID 25254129
(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,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 53318793

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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 123192638) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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 is CCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3ncc(-c4ccc(OC)nc4)c4cc(OC)ccc34)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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?
The InChIKey is WURINWNIWKPUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F3N6O10S/c1-8-27-19-26(2)11-9-10-12-29-22-45(29,41(58)54-66(60,61)44(5)17-18-44)53-38(56)35-21-31(25-55(35)40(57)37(27)52-42(59)65-43(3,4)46(47,48)49)64-39-32-15-14-30(62-6)20-33(32)34(24-51-39)28-13-16-36(63-7)50-23-28/h10,12-16,20,23-24,26-27,29,31,35,37H,8-9,11,17-19,21-22,25H2,1-7H3,(H,52,59)(H,53,56)(H,54,58).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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 has a molecular weight of 943.05 g/mol, XLogP of 6.37, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-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 is sourced from PubChem (CID 123192638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).