5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C257H233ClF4N22O43 — CID 176524289

IUPAC5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CC(F)(F)C3)cc2Oc2cc(N3CC(F)(F)C3)ccc21.CC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.CC1CN(c2ccc3c(c2)Oc2cc(N4CCC4)ccc2C32OC(=O)c3ccccc32)C1.CCC1CN(c2ccc3c(c2)Oc2cc(N4CC(C)C4)ccc2C32OC(=O)c3ccccc32)C1.Nc1nc(OCc2ccc(CCC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(N5CCC5)cc4Oc4cc(N5CCC5)ccc43)cc2)c2[nH]cnc2n1.O=C(CCCOCCOCCCCCCCl)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.O=C1OC2(c3ccc(N4CCC4)cc3Oc3cc(N4CCC4)ccc32)c2ccccc21.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C41H35N7O5.C38H43ClN2O6.C31H25N3O7.C30H26F4N2O3.C30H30N2O3.C29H28N2O3.C27H24N2O3.C26H22N2O3.5CO2/c42-40-45-37-36(43-23-44-37)38(46-40)51-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29-32(19-26)41(53-39(29)50)30-12-9-27(47-15-1-16-47)20-34(30)52-35-21-28(10-13-31(35)41)48-17-2-18-48;39-15-3-1-2-4-20-44-22-23-45-21-5-8-34(42)27-9-12-30-33(24-27)38(47-37(30)43)31-13-10-28(40-16-6-17-40)25-35(31)46-36-26-29(11-14-32(36)38)41-18-7-19-41;35-27-9-10-28(36)34(27)41-29(37)18-3-6-21-24(15-18)31(40-30(21)38)22-7-4-19(32-11-1-12-32)16-25(22)39-26-17-20(5-8-23(26)31)33-13-2-14-33;1-27(2,3)17-4-7-20-23(10-17)30(39-26(20)37)21-8-5-18(35-13-28(31,32)14-35)11-24(21)38-25-12-19(6-9-22(25)30)36-15-29(33,34)16-36;1-29(2,3)19-6-9-22-25(16-19)30(35-28(22)33)23-10-7-20(31-12-4-13-31)17-26(23)34-27-18-21(8-11-24(27)30)32-14-5-15-32;1-3-19-16-31(17-19)21-9-11-25-27(13-21)33-26-12-20(30-14-18(2)15-30)8-10-24(26)29(25)23-7-5-4-6-22(23)28(32)34-29;1-17-15-29(16-17)19-8-10-23-25(14-19)31-24-13-18(28-11-4-12-28)7-9-22(24)27(23)21-6-3-2-5-20(21)26(30)32-27;29-25-19-5-1-2-6-20(19)26(31-25)21-9-7-17(27-11-3-12-27)15-23(21)30-24-16-18(8-10-22(24)26)28-13-4-14-28;5*2-1-3/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3,42,43,44,45,46);9-14,24-26H,1-8,15-23H2;3-8,15-17H,1-2,9-14H2;4-12H,13-16H2,1-3H3;6-11,16-18H,4-5,12-15H2,1-3H3;4-13,18-19H,3,14-17H2,1-2H3;2-3,5-10,13-14,17H,4,11-12,15-16H2,1H3;1-2,5-10,15-16H,3-4,11-14H2;;;;;
InChIKeyASZGDBMMGWQPJN-UHFFFAOYSA-N
MW4429.25 g/mol
LogP42.35
Rot. Bonds40

About 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 176524289) has the molecular formula C257H233ClF4N22O43 and a molecular weight of 4429.25 g/mol. Its IUPAC name is 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID176524289
Molecular FormulaC257H233ClF4N22O43
Molecular Weight4429.25 g/mol
Exact Mass4425.63
IUPAC Name5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CC(F)(F)C3)cc2Oc2cc(N3CC(F)(F)C3)ccc21.CC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.CC1CN(c2ccc3c(c2)Oc2cc(N4CCC4)ccc2C32OC(=O)c3ccccc32)C1.CCC1CN(c2ccc3c(c2)Oc2cc(N4CC(C)C4)ccc2C32OC(=O)c3ccccc32)C1.Nc1nc(OCc2ccc(CCC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(N5CCC5)cc4Oc4cc(N5CCC5)ccc43)cc2)c2[nH]cnc2n1.O=C(CCCOCCOCCCCCCCl)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.O=C1OC2(c3ccc(N4CCC4)cc3Oc3cc(N4CCC4)ccc32)c2ccccc21.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C41H35N7O5.C38H43ClN2O6.C31H25N3O7.C30H26F4N2O3.C30H30N2O3.C29H28N2O3.C27H24N2O3.C26H22N2O3.5CO2/c42-40-45-37-36(43-23-44-37)38(46-40)51-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29-32(19-26)41(53-39(29)50)30-12-9-27(47-15-1-16-47)20-34(30)52-35-21-28(10-13-31(35)41)48-17-2-18-48;39-15-3-1-2-4-20-44-22-23-45-21-5-8-34(42)27-9-12-30-33(24-27)38(47-37(30)43)31-13-10-28(40-16-6-17-40)25-35(31)46-36-26-29(11-14-32(36)38)41-18-7-19-41;35-27-9-10-28(36)34(27)41-29(37)18-3-6-21-24(15-18)31(40-30(21)38)22-7-4-19(32-11-1-12-32)16-25(22)39-26-17-20(5-8-23(26)31)33-13-2-14-33;1-27(2,3)17-4-7-20-23(10-17)30(39-26(20)37)21-8-5-18(35-13-28(31,32)14-35)11-24(21)38-25-12-19(6-9-22(25)30)36-15-29(33,34)16-36;1-29(2,3)19-6-9-22-25(16-19)30(35-28(22)33)23-10-7-20(31-12-4-13-31)17-26(23)34-27-18-21(8-11-24(27)30)32-14-5-15-32;1-3-19-16-31(17-19)21-9-11-25-27(13-21)33-26-12-20(30-14-18(2)15-30)8-10-24(26)29(25)23-7-5-4-6-22(23)28(32)34-29;1-17-15-29(16-17)19-8-10-23-25(14-19)31-24-13-18(28-11-4-12-28)7-9-22(24)27(23)21-6-3-2-5-20(21)26(30)32-27;29-25-19-5-1-2-6-20(19)26(31-25)21-9-7-17(27-11-3-12-27)15-23(21)30-24-16-18(8-10-22(24)26)28-13-4-14-28;5*2-1-3/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3,42,43,44,45,46);9-14,24-26H,1-8,15-23H2;3-8,15-17H,1-2,9-14H2;4-12H,13-16H2,1-3H3;6-11,16-18H,4-5,12-15H2,1-3H3;4-13,18-19H,3,14-17H2,1-2H3;2-3,5-10,13-14,17H,4,11-12,15-16H2,1H3;1-2,5-10,15-16H,3-4,11-14H2;;;;;
InChIKeyASZGDBMMGWQPJN-UHFFFAOYSA-N
XLogP42.35
TPSA712.77 Ų
H-Bond Donors2
H-Bond Acceptors63
Rotatable Bonds40
Heavy Atoms327
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004429.25
LogP ≤ 542.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1063

Analyze 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 176524289) is 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is CC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CC(F)(F)C3)cc2Oc2cc(N3CC(F)(F)C3)ccc21.CC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.CC1CN(c2ccc3c(c2)Oc2cc(N4CCC4)ccc2C32OC(=O)c3ccccc32)C1.CCC1CN(c2ccc3c(c2)Oc2cc(N4CC(C)C4)ccc2C32OC(=O)c3ccccc32)C1.Nc1nc(OCc2ccc(CCC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(N5CCC5)cc4Oc4cc(N5CCC5)ccc43)cc2)c2[nH]cnc2n1.O=C(CCCOCCOCCCCCCCl)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.O=C1OC2(c3ccc(N4CCC4)cc3Oc3cc(N4CCC4)ccc32)c2ccccc21.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is ASZGDBMMGWQPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N7O5.C38H43ClN2O6.C31H25N3O7.C30H26F4N2O3.C30H30N2O3.C29H28N2O3.C27H24N2O3.C26H22N2O3.5CO2/c42-40-45-37-36(43-23-44-37)38(46-40)51-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29-32(19-26)41(53-39(29)50)30-12-9-27(47-15-1-16-47)20-34(30)52-35-21-28(10-13-31(35)41)48-17-2-18-48;39-15-3-1-2-4-20-44-22-23-45-21-5-8-34(42)27-9-12-30-33(24-27)38(47-37(30)43)31-13-10-28(40-16-6-17-40)25-35(31)46-36-26-29(11-14-32(36)38)41-18-7-19-41;35-27-9-10-28(36)34(27)41-29(37)18-3-6-21-24(15-18)31(40-30(21)38)22-7-4-19(32-11-1-12-32)16-25(22)39-26-17-20(5-8-23(26)31)33-13-2-14-33;1-27(2,3)17-4-7-20-23(10-17)30(39-26(20)37)21-8-5-18(35-13-28(31,32)14-35)11-24(21)38-25-12-19(6-9-22(25)30)36-15-29(33,34)16-36;1-29(2,3)19-6-9-22-25(16-19)30(35-28(22)33)23-10-7-20(31-12-4-13-31)17-26(23)34-27-18-21(8-11-24(27)30)32-14-5-15-32;1-3-19-16-31(17-19)21-9-11-25-27(13-21)33-26-12-20(30-14-18(2)15-30)8-10-24(26)29(25)23-7-5-4-6-22(23)28(32)34-29;1-17-15-29(16-17)19-8-10-23-25(14-19)31-24-13-18(28-11-4-12-28)7-9-22(24)27(23)21-6-3-2-5-20(21)26(30)32-27;29-25-19-5-1-2-6-20(19)26(31-25)21-9-7-17(27-11-3-12-27)15-23(21)30-24-16-18(8-10-22(24)26)28-13-4-14-28;5*2-1-3/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3,42,43,44,45,46);9-14,24-26H,1-8,15-23H2;3-8,15-17H,1-2,9-14H2;4-12H,13-16H2,1-3H3;6-11,16-18H,4-5,12-15H2,1-3H3;4-13,18-19H,3,14-17H2,1-2H3;2-3,5-10,13-14,17H,4,11-12,15-16H2,1H3;1-2,5-10,15-16H,3-4,11-14H2;;;;;.
What are the key properties of 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 4429.25 g/mol, XLogP of 42.35, 40 rotatable bonds, 2 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(azetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3',6'-bis(3,3-difluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;pentakis(carbon dioxide);(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;3'-(3-ethylazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 176524289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).