tert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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

C90H109ClF6N12O18S2 — CID 123603418

IUPACtert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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)COC(=O)NC1CCCCCC=CC2CCC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C(F)(F)F)nc5ccc(OC6CCN(C)C(C7C=CC8CC8(C(=O)NS(=O)(=O)C8(C)CC8)NC(=O)C8CC9(CCc%10c(c(C(F)(F)F)nc%11ccc(Oc%12cccc(Cl)n%12)cc%10%11)O9)CN8C(=O)C(NC(=O)OC(C)(C)C)CCCC7)C6)cc45)O3)CN2C1=O
InChIInChI=1S/C90H109ClF6N12O18S2/c1-50(2)47-122-80(116)100-63-19-13-11-9-10-12-18-52-29-35-87(52,78(114)105-128(118,119)83(6)36-37-83)103-74(110)66-45-85(48-108(66)76(63)112)33-30-57-59-41-54(25-27-61(59)98-72(70(57)125-85)89(92,93)94)123-56-32-40-107(8)65(43-56)51-17-14-15-20-64(101-81(117)127-82(3,4)5)77(113)109-49-86(46-67(109)75(111)104-88(44-53(88)24-23-51)79(115)106-129(120,121)84(7)38-39-84)34-31-58-60-42-55(124-69-22-16-21-68(91)102-69)26-28-62(60)99-73(71(58)126-86)90(95,96)97/h12,16,18,21-28,41-42,50-53,56,63-67H,9-11,13-15,17,19-20,29-40,43-49H2,1-8H3,(H,100,116)(H,101,117)(H,103,110)(H,104,111)(H,105,114)(H,106,115)
InChIKeyZSNUONIKCUZCGM-UHFFFAOYSA-N
MW1860.50 g/mol
LogP12.58
Rot. Bonds15

About tert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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 123603418) has the molecular formula C90H109ClF6N12O18S2 and a molecular weight of 1860.50 g/mol. Its IUPAC name is tert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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 CID123603418
Molecular FormulaC90H109ClF6N12O18S2
Molecular Weight1860.50 g/mol
Exact Mass1858.70
IUPAC Nametert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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)COC(=O)NC1CCCCCC=CC2CCC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C(F)(F)F)nc5ccc(OC6CCN(C)C(C7C=CC8CC8(C(=O)NS(=O)(=O)C8(C)CC8)NC(=O)C8CC9(CCc%10c(c(C(F)(F)F)nc%11ccc(Oc%12cccc(Cl)n%12)cc%10%11)O9)CN8C(=O)C(NC(=O)OC(C)(C)C)CCCC7)C6)cc45)O3)CN2C1=O
InChIInChI=1S/C90H109ClF6N12O18S2/c1-50(2)47-122-80(116)100-63-19-13-11-9-10-12-18-52-29-35-87(52,78(114)105-128(118,119)83(6)36-37-83)103-74(110)66-45-85(48-108(66)76(63)112)33-30-57-59-41-54(25-27-61(59)98-72(70(57)125-85)89(92,93)94)123-56-32-40-107(8)65(43-56)51-17-14-15-20-64(101-81(117)127-82(3,4)5)77(113)109-49-86(46-67(109)75(111)104-88(44-53(88)24-23-51)79(115)106-129(120,121)84(7)38-39-84)34-31-58-60-42-55(124-69-22-16-21-68(91)102-69)26-28-62(60)99-73(71(58)126-86)90(95,96)97/h12,16,18,21-28,41-42,50-53,56,63-67H,9-11,13-15,17,19-20,29-40,43-49H2,1-8H3,(H,100,116)(H,101,117)(H,103,110)(H,104,111)(H,105,114)(H,106,115)
InChIKeyZSNUONIKCUZCGM-UHFFFAOYSA-N
XLogP12.58
TPSA380.79 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001860.50
LogP ≤ 512.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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 123603418) is tert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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)COC(=O)NC1CCCCCC=CC2CCC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C(F)(F)F)nc5ccc(OC6CCN(C)C(C7C=CC8CC8(C(=O)NS(=O)(=O)C8(C)CC8)NC(=O)C8CC9(CCc%10c(c(C(F)(F)F)nc%11ccc(Oc%12cccc(Cl)n%12)cc%10%11)O9)CN8C(=O)C(NC(=O)OC(C)(C)C)CCCC7)C6)cc45)O3)CN2C1=O.
What is the InChIKey of tert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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 ZSNUONIKCUZCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H109ClF6N12O18S2/c1-50(2)47-122-80(116)100-63-19-13-11-9-10-12-18-52-29-35-87(52,78(114)105-128(118,119)83(6)36-37-83)103-74(110)66-45-85(48-108(66)76(63)112)33-30-57-59-41-54(25-27-61(59)98-72(70(57)125-85)89(92,93)94)123-56-32-40-107(8)65(43-56)51-17-14-15-20-64(101-81(117)127-82(3,4)5)77(113)109-49-86(46-67(109)75(111)104-88(44-53(88)24-23-51)79(115)106-129(120,121)84(7)38-39-84)34-31-58-60-42-55(124-69-22-16-21-68(91)102-69)26-28-62(60)99-73(71(58)126-86)90(95,96)97/h12,16,18,21-28,41-42,50-53,56,63-67H,9-11,13-15,17,19-20,29-40,43-49H2,1-8H3,(H,100,116)(H,101,117)(H,103,110)(H,104,111)(H,105,114)(H,106,115).
What are the key properties of tert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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 1860.50 g/mol, XLogP of 12.58, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(6-chloro-2-pyridinyl)oxy]-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9'-[1-methyl-4-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-15'-(2-methylpropoxycarbonylamino)-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]-9-yl]oxypiperidin-2-yl]-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 123603418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).