2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C46H58F6N6O9S2 — CID 90060121

IUPAC2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
SMILESCC(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2S[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCC6CCN(CC(F)(F)F)CC6)cc45)O3)CN2C1=O
InChIInChI=1S/C46H58F6N6O9S2/c1-27(2)23-66-41(62)54-33-9-7-5-4-6-8-10-35-45(68-35,40(61)56-69(63,64)42(3)17-18-42)55-38(59)34-22-43(25-58(34)39(33)60)16-13-30-31-21-29(11-12-32(31)53-37(36(30)67-43)46(50,51)52)65-24-28-14-19-57(20-15-28)26-44(47,48)49/h8,10-12,21,27-28,33-35H,4-7,9,13-20,22-26H2,1-3H3,(H,54,62)(H,55,59)(H,56,61)/b10-8-/t33-,34-,35-,43+,45-/m0/s1
InChIKeyFMQFPPMYJTYJST-UONOLJDTSA-N
MW1017.12 g/mol
LogP6.77
Rot. Bonds10

About 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 90060121) has the molecular formula C46H58F6N6O9S2 and a molecular weight of 1017.12 g/mol. Its IUPAC name is 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
PubChem CID90060121
Molecular FormulaC46H58F6N6O9S2
Molecular Weight1017.12 g/mol
Exact Mass1016.36
IUPAC Name2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
SMILESCC(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2S[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCC6CCN(CC(F)(F)F)CC6)cc45)O3)CN2C1=O
InChIInChI=1S/C46H58F6N6O9S2/c1-27(2)23-66-41(62)54-33-9-7-5-4-6-8-10-35-45(68-35,40(61)56-69(63,64)42(3)17-18-42)55-38(59)34-22-43(25-58(34)39(33)60)16-13-30-31-21-29(11-12-32(31)53-37(36(30)67-43)46(50,51)52)65-24-28-14-19-57(20-15-28)26-44(47,48)49/h8,10-12,21,27-28,33-35H,4-7,9,13-20,22-26H2,1-3H3,(H,54,62)(H,55,59)(H,56,61)/b10-8-/t33-,34-,35-,43+,45-/m0/s1
InChIKeyFMQFPPMYJTYJST-UONOLJDTSA-N
XLogP6.77
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.12
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate
CID 152963428
2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 135340522
potassium 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 134141856
2-methylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 123815084
2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 144570820
2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 123756830
2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 73387935
tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 90060069
tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 144570977
2-pyrrolidin-1-ylethyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 123599412
2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 123274164
(1-methylcyclobutyl) N-[(3S,9Z,11S,12R,15S,17R)-9'-(3-methoxypropoxy)-11,12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-5'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
CID 144570790

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 90060121) is 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is CC(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2S[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCC6CCN(CC(F)(F)F)CC6)cc45)O3)CN2C1=O.
What is the InChIKey of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
The InChIKey is FMQFPPMYJTYJST-UONOLJDTSA-N. The full InChI is InChI=1S/C46H58F6N6O9S2/c1-27(2)23-66-41(62)54-33-9-7-5-4-6-8-10-35-45(68-35,40(61)56-69(63,64)42(3)17-18-42)55-38(59)34-22-43(25-58(34)39(33)60)16-13-30-31-21-29(11-12-32(31)53-37(36(30)67-43)46(50,51)52)65-24-28-14-19-57(20-15-28)26-44(47,48)49/h8,10-12,21,27-28,33-35H,4-7,9,13-20,22-26H2,1-3H3,(H,54,62)(H,55,59)(H,56,61)/b10-8-/t33-,34-,35-,43+,45-/m0/s1.
What are the key properties of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?
2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate has a molecular weight of 1017.12 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-5-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is sourced from PubChem (CID 90060121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).