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

C46H61F3N6O10S — CID 90060069

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCCCN6CCOCC6)cc45)O3)CN2C1=O
InChIInChI=1S/C46H61F3N6O10S/c1-42(2,3)65-41(59)51-34-12-9-7-5-6-8-11-29-26-45(29,40(58)53-66(60,61)43(4)17-18-43)52-38(56)35-27-44(28-55(35)39(34)57)16-15-31-32-25-30(63-22-10-19-54-20-23-62-24-21-54)13-14-33(32)50-37(36(31)64-44)46(47,48)49/h8,11,13-14,25,29,34-35H,5-7,9-10,12,15-24,26-28H2,1-4H3,(H,51,59)(H,52,56)(H,53,58)/b11-8-/t29-,34+,35+,44-,45-/m1/s1
InChIKeyHREAWORVDIDSMI-ZPXSDKQNSA-N
MW947.09 g/mol
LogP5.31
Rot. Bonds9

About 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

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 (PubChem CID 90060069) has the molecular formula C46H61F3N6O10S and a molecular weight of 947.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90060069
Molecular FormulaC46H61F3N6O10S
Molecular Weight947.09 g/mol
Exact Mass946.41
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCCCN6CCOCC6)cc45)O3)CN2C1=O
InChIInChI=1S/C46H61F3N6O10S/c1-42(2,3)65-41(59)51-34-12-9-7-5-6-8-11-29-26-45(29,40(58)53-66(60,61)43(4)17-18-43)52-38(56)35-27-44(28-55(35)39(34)57)16-15-31-32-25-30(63-22-10-19-54-20-23-62-24-21-54)13-14-33(32)50-37(36(31)64-44)46(47,48)49/h8,11,13-14,25,29,34-35H,5-7,9-10,12,15-24,26-28H2,1-4H3,(H,51,59)(H,52,56)(H,53,58)/b11-8-/t29-,34+,35+,44-,45-/m1/s1
InChIKeyHREAWORVDIDSMI-ZPXSDKQNSA-N
XLogP5.31
TPSA194.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.09
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 90059965
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
tert-butyl N-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 123626911
tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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 73387929
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-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 144570752
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
2,2-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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCCCN6CCOCC6)cc45)O3)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is HREAWORVDIDSMI-ZPXSDKQNSA-N. The full InChI is InChI=1S/C46H61F3N6O10S/c1-42(2,3)65-41(59)51-34-12-9-7-5-6-8-11-29-26-45(29,40(58)53-66(60,61)43(4)17-18-43)52-38(56)35-27-44(28-55(35)39(34)57)16-15-31-32-25-30(63-22-10-19-54-20-23-62-24-21-54)13-14-33(32)50-37(36(31)64-44)46(47,48)49/h8,11,13-14,25,29,34-35H,5-7,9-10,12,15-24,26-28H2,1-4H3,(H,51,59)(H,52,56)(H,53,58)/b11-8-/t29-,34+,35+,44-,45-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 947.09 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90060069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).