(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C36H41F3N6O7S2 — CID 122195651

IUPAC(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIInChI=1S/C36H41F3N6O7S2/c1-20-26(51-4)11-10-23-27(16-24(40-29(20)23)30-41-28(19-53-30)36(37,38)39)52-22-15-25-31(46)44(3)14-8-6-5-7-9-21-17-35(21,42-33(48)45(25)18-22)32(47)43-54(49,50)34(2)12-13-34/h7,9-11,16,19,21-22,25H,5-6,8,12-15,17-18H2,1-4H3,(H,42,48)(H,43,47)/b9-7+/t21-,22+,25+,35-/m1/s1
InChIKeyCIUZEOJEHSGZOQ-AMCOSLMVSA-N
MW790.89 g/mol
LogP5.18
Rot. Bonds7

About (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 122195651) has the molecular formula C36H41F3N6O7S2 and a molecular weight of 790.89 g/mol. Its IUPAC name is (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID122195651
Molecular FormulaC36H41F3N6O7S2
Molecular Weight790.89 g/mol
Exact Mass790.24
IUPAC Name(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIInChI=1S/C36H41F3N6O7S2/c1-20-26(51-4)11-10-23-27(16-24(40-29(20)23)30-41-28(19-53-30)36(37,38)39)52-22-15-25-31(46)44(3)14-8-6-5-7-9-21-17-35(21,42-33(48)45(25)18-22)32(47)43-54(49,50)34(2)12-13-34/h7,9-11,16,19,21-22,25H,5-6,8,12-15,17-18H2,1-4H3,(H,42,48)(H,43,47)/b9-7+/t21-,22+,25+,35-/m1/s1
InChIKeyCIUZEOJEHSGZOQ-AMCOSLMVSA-N
XLogP5.18
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.89
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 122195651) is (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C.
What is the InChIKey of (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is CIUZEOJEHSGZOQ-AMCOSLMVSA-N. The full InChI is InChI=1S/C36H41F3N6O7S2/c1-20-26(51-4)11-10-23-27(16-24(40-29(20)23)30-41-28(19-53-30)36(37,38)39)52-22-15-25-31(46)44(3)14-8-6-5-7-9-21-17-35(21,42-33(48)45(25)18-22)32(47)43-54(49,50)34(2)12-13-34/h7,9-11,16,19,21-22,25H,5-6,8,12-15,17-18H2,1-4H3,(H,42,48)(H,43,47)/b9-7+/t21-,22+,25+,35-/m1/s1.
What are the key properties of (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 790.89 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7E,15S,17S)-17-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 122195651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).