CID 167610329

C255H338AlBBr3FLiN32O52S — CID 167610329

IUPAC—
SMILESBrc1ccc(OC2CC3(CNC3)C2)nc1.CC(C)(C)OC(=O)N1CC(OCCCOCCN2CC3(CC(Oc4ccc(Br)cn4)C3)C2)C1.CC(C)(C)OC(=O)N1CC(OCCCOCCO)C1.CC(C)(C)OC(=O)N1CC2(CC(Oc3ccc(Br)cn3)C2)C1.CCCOCCCOC1CN(C(=O)OC(C)(C)C)C1.CCOC(=O)COCCCOC1CN(C(=O)OC(C)(C)C)C1.Cc1ccc(S(=O)(=O)OCCOCCCOC2CN(C(=O)OC(C)(C)C)C2)cc1.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(CCOCCCOC4CN(C(=O)OC(C)(C)C)C4)C5)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(CCOCCCOC4CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C4)C5)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(CCOCCCOC4CNC4)C5)nc3)cc21.Cn1c2ccncc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.[Al].[H-].[Li+]
InChIInChI=1S/C44H45N7O7.C36H45N5O5.C31H37N5O3.C24H36BrN3O5.C20H31NO7S.C18H21BN2O2.C16H21BrN2O3.C15H27NO6.C14H27NO4.C13H9FN2O4.C13H25NO5.C11H13BrN2O.Al.Li.H/c1-48-36-11-12-45-22-35(36)32-6-3-27(17-38(32)48)28-4-10-40(46-21-28)58-30-19-44(20-30)25-49(26-44)13-16-56-14-2-15-57-31-23-50(24-31)29-5-7-33-34(18-29)43(55)51(42(33)54)37-8-9-39(52)47-41(37)53;1-35(2,3)46-34(42)41-21-28(22-41)44-14-5-13-43-15-12-40-23-36(24-40)17-27(18-36)45-33-9-7-26(19-38-33)25-6-8-29-30-20-37-11-10-31(30)39(4)32(29)16-25;1-35-28-7-8-32-19-27(28)26-5-3-22(13-29(26)35)23-4-6-30(34-16-23)39-24-14-31(15-24)20-36(21-31)9-12-37-10-2-11-38-25-17-33-18-25;1-23(2,3)33-22(29)28-14-20(15-28)31-9-4-8-30-10-7-27-16-24(17-27)11-19(12-24)32-21-6-5-18(25)13-26-21;1-16-6-8-18(9-7-16)29(23,24)27-13-12-25-10-5-11-26-17-14-21(15-17)19(22)28-20(2,3)4;1-17(2)18(3,4)23-19(22-17)12-6-7-13-14-11-20-9-8-15(14)21(5)16(13)10-12;1-15(2,3)22-14(20)19-9-16(10-19)6-12(7-16)21-13-5-4-11(17)8-18-13;1-5-20-13(17)11-19-7-6-8-21-12-9-16(10-12)14(18)22-15(2,3)4;1-5-7-17-8-6-9-18-12-10-15(11-12)13(16)19-14(2,3)4;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;1-13(2,3)19-12(16)14-9-11(10-14)18-7-4-6-17-8-5-15;12-8-1-2-10(14-5-8)15-9-3-11(4-9)6-13-7-11;;;/h3-7,10-12,17-18,21-22,30-31,37H,2,8-9,13-16,19-20,23-26H2,1H3,(H,47,52,53);6-11,16,19-20,27-28H,5,12-15,17-18,21-24H2,1-4H3;3-8,13,16,19,24-25,33H,2,9-12,14-15,17-18,20-21H2,1H3;5-6,13,19-20H,4,7-12,14-17H2,1-3H3;6-9,17H,5,10-15H2,1-4H3;6-11H,1-5H3;4-5,8,12H,6-7,9-10H2,1-3H3;12H,5-11H2,1-4H3;12H,5-11H2,1-4H3;1-2,5,9H,3-4H2,(H,15,17,18);11,15H,4-10H2,1-3H3;1-2,5,9,13H,3-4,6-7H2;;;/q;;;;;;;;;;;;;+1;-1
InChIKeyMWYWNVBTRNMGOL-UHFFFAOYSA-N
MW5019.19 g/mol
LogP31.16
Rot. Bonds83

About CID 167610329

CID 167610329 (PubChem CID 167610329) has the molecular formula C255H338AlBBr3FLiN32O52S and a molecular weight of 5019.19 g/mol.

Molecular Properties

Compound NameCID 167610329
PubChem CID167610329
Molecular FormulaC255H338AlBBr3FLiN32O52S
Molecular Weight5019.19 g/mol
Exact Mass5013.21
IUPAC Name—
SMILESBrc1ccc(OC2CC3(CNC3)C2)nc1.CC(C)(C)OC(=O)N1CC(OCCCOCCN2CC3(CC(Oc4ccc(Br)cn4)C3)C2)C1.CC(C)(C)OC(=O)N1CC(OCCCOCCO)C1.CC(C)(C)OC(=O)N1CC2(CC(Oc3ccc(Br)cn3)C2)C1.CCCOCCCOC1CN(C(=O)OC(C)(C)C)C1.CCOC(=O)COCCCOC1CN(C(=O)OC(C)(C)C)C1.Cc1ccc(S(=O)(=O)OCCOCCCOC2CN(C(=O)OC(C)(C)C)C2)cc1.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(CCOCCCOC4CN(C(=O)OC(C)(C)C)C4)C5)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(CCOCCCOC4CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C4)C5)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(CCOCCCOC4CNC4)C5)nc3)cc21.Cn1c2ccncc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.[Al].[H-].[Li+]
InChIInChI=1S/C44H45N7O7.C36H45N5O5.C31H37N5O3.C24H36BrN3O5.C20H31NO7S.C18H21BN2O2.C16H21BrN2O3.C15H27NO6.C14H27NO4.C13H9FN2O4.C13H25NO5.C11H13BrN2O.Al.Li.H/c1-48-36-11-12-45-22-35(36)32-6-3-27(17-38(32)48)28-4-10-40(46-21-28)58-30-19-44(20-30)25-49(26-44)13-16-56-14-2-15-57-31-23-50(24-31)29-5-7-33-34(18-29)43(55)51(42(33)54)37-8-9-39(52)47-41(37)53;1-35(2,3)46-34(42)41-21-28(22-41)44-14-5-13-43-15-12-40-23-36(24-40)17-27(18-36)45-33-9-7-26(19-38-33)25-6-8-29-30-20-37-11-10-31(30)39(4)32(29)16-25;1-35-28-7-8-32-19-27(28)26-5-3-22(13-29(26)35)23-4-6-30(34-16-23)39-24-14-31(15-24)20-36(21-31)9-12-37-10-2-11-38-25-17-33-18-25;1-23(2,3)33-22(29)28-14-20(15-28)31-9-4-8-30-10-7-27-16-24(17-27)11-19(12-24)32-21-6-5-18(25)13-26-21;1-16-6-8-18(9-7-16)29(23,24)27-13-12-25-10-5-11-26-17-14-21(15-17)19(22)28-20(2,3)4;1-17(2)18(3,4)23-19(22-17)12-6-7-13-14-11-20-9-8-15(14)21(5)16(13)10-12;1-15(2,3)22-14(20)19-9-16(10-19)6-12(7-16)21-13-5-4-11(17)8-18-13;1-5-20-13(17)11-19-7-6-8-21-12-9-16(10-12)14(18)22-15(2,3)4;1-5-7-17-8-6-9-18-12-10-15(11-12)13(16)19-14(2,3)4;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;1-13(2,3)19-12(16)14-9-11(10-14)18-7-4-6-17-8-5-15;12-8-1-2-10(14-5-8)15-9-3-11(4-9)6-13-7-11;;;/h3-7,10-12,17-18,21-22,30-31,37H,2,8-9,13-16,19-20,23-26H2,1H3,(H,47,52,53);6-11,16,19-20,27-28H,5,12-15,17-18,21-24H2,1-4H3;3-8,13,16,19,24-25,33H,2,9-12,14-15,17-18,20-21H2,1H3;5-6,13,19-20H,4,7-12,14-17H2,1-3H3;6-9,17H,5,10-15H2,1-4H3;6-11H,1-5H3;4-5,8,12H,6-7,9-10H2,1-3H3;12H,5-11H2,1-4H3;12H,5-11H2,1-4H3;1-2,5,9H,3-4H2,(H,15,17,18);11,15H,4-10H2,1-3H3;1-2,5,9,13H,3-4,6-7H2;;;/q;;;;;;;;;;;;;+1;-1
InChIKeyMWYWNVBTRNMGOL-UHFFFAOYSA-N
XLogP31.16
TPSA874.18 Ų
H-Bond Donors5
H-Bond Acceptors73
Rotatable Bonds83
Heavy Atoms347
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005019.19
LogP ≤ 531.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1073

Analyze CID 167610329 with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[3-[1-[2-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]oxyazetidin-1-yl]isoindole-1,3-dione
CID 165371099
2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 134489294
2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyethoxy]ethoxymethyl]azetidin-1-yl]isoindole-1,3-dione
CID 134481723
2-(2,6-dioxopiperidin-3-yl)-5-[5-[6-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pentoxy]isoindole-1,3-dione
CID 165371287
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 134481772
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione
CID 167587605
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[6-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 165371268
5-[6-[2,2-difluoro-5-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 140869716
tert-butyl 3-[2-[3-[2-[3-[(5-bromo-2-pyridinyl)oxy]cyclobutyl]oxyethyl]cyclobutyl]ethoxy]azetidine-1-carboxylate;tert-butyl 3-[2-[3-[2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyethyl]cyclobutyl]ethoxy]azetidine-1-carboxylate;4,4,5,5-tetramethyl-2-(5-methylpyrido[4,3-b]indol-7-yl)-1,3,2-dioxazolidine
CID 167540710
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxybut-2-ynoxy]ethoxy]azetidin-1-yl]isoindole-1,3-dione
CID 167697581
5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-bromo-2-chloropyridine-3-carbonitrile;5-bromo-2-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxyazetidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxyazetidin-1-yl]pyridine-3-carbonitrile;5-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[4,3-b]indole
CID 167629344
5-(azetidin-3-yloxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyazetidin-1-yl]propyl]piperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)piperidine-1-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[1-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]propyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[1-(3-piperidin-4-ylpropyl)azetidin-3-yl]oxyisoindole-1,3-dione;3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutane-1-carbaldehyde
CID 167564388

Frequently Asked Questions

What is the IUPAC name of CID 167610329?
The IUPAC name of CID 167610329 (CID 167610329) is not available.
What is the SMILES notation for CID 167610329?
The canonical SMILES for CID 167610329 is Brc1ccc(OC2CC3(CNC3)C2)nc1.CC(C)(C)OC(=O)N1CC(OCCCOCCN2CC3(CC(Oc4ccc(Br)cn4)C3)C2)C1.CC(C)(C)OC(=O)N1CC(OCCCOCCO)C1.CC(C)(C)OC(=O)N1CC2(CC(Oc3ccc(Br)cn3)C2)C1.CCCOCCCOC1CN(C(=O)OC(C)(C)C)C1.CCOC(=O)COCCCOC1CN(C(=O)OC(C)(C)C)C1.Cc1ccc(S(=O)(=O)OCCOCCCOC2CN(C(=O)OC(C)(C)C)C2)cc1.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(CCOCCCOC4CN(C(=O)OC(C)(C)C)C4)C5)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(CCOCCCOC4CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C4)C5)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(CCOCCCOC4CNC4)C5)nc3)cc21.Cn1c2ccncc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.[Al].[H-].[Li+].
What is the InChIKey of CID 167610329?
The InChIKey is MWYWNVBTRNMGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N7O7.C36H45N5O5.C31H37N5O3.C24H36BrN3O5.C20H31NO7S.C18H21BN2O2.C16H21BrN2O3.C15H27NO6.C14H27NO4.C13H9FN2O4.C13H25NO5.C11H13BrN2O.Al.Li.H/c1-48-36-11-12-45-22-35(36)32-6-3-27(17-38(32)48)28-4-10-40(46-21-28)58-30-19-44(20-30)25-49(26-44)13-16-56-14-2-15-57-31-23-50(24-31)29-5-7-33-34(18-29)43(55)51(42(33)54)37-8-9-39(52)47-41(37)53;1-35(2,3)46-34(42)41-21-28(22-41)44-14-5-13-43-15-12-40-23-36(24-40)17-27(18-36)45-33-9-7-26(19-38-33)25-6-8-29-30-20-37-11-10-31(30)39(4)32(29)16-25;1-35-28-7-8-32-19-27(28)26-5-3-22(13-29(26)35)23-4-6-30(34-16-23)39-24-14-31(15-24)20-36(21-31)9-12-37-10-2-11-38-25-17-33-18-25;1-23(2,3)33-22(29)28-14-20(15-28)31-9-4-8-30-10-7-27-16-24(17-27)11-19(12-24)32-21-6-5-18(25)13-26-21;1-16-6-8-18(9-7-16)29(23,24)27-13-12-25-10-5-11-26-17-14-21(15-17)19(22)28-20(2,3)4;1-17(2)18(3,4)23-19(22-17)12-6-7-13-14-11-20-9-8-15(14)21(5)16(13)10-12;1-15(2,3)22-14(20)19-9-16(10-19)6-12(7-16)21-13-5-4-11(17)8-18-13;1-5-20-13(17)11-19-7-6-8-21-12-9-16(10-12)14(18)22-15(2,3)4;1-5-7-17-8-6-9-18-12-10-15(11-12)13(16)19-14(2,3)4;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;1-13(2,3)19-12(16)14-9-11(10-14)18-7-4-6-17-8-5-15;12-8-1-2-10(14-5-8)15-9-3-11(4-9)6-13-7-11;;;/h3-7,10-12,17-18,21-22,30-31,37H,2,8-9,13-16,19-20,23-26H2,1H3,(H,47,52,53);6-11,16,19-20,27-28H,5,12-15,17-18,21-24H2,1-4H3;3-8,13,16,19,24-25,33H,2,9-12,14-15,17-18,20-21H2,1H3;5-6,13,19-20H,4,7-12,14-17H2,1-3H3;6-9,17H,5,10-15H2,1-4H3;6-11H,1-5H3;4-5,8,12H,6-7,9-10H2,1-3H3;12H,5-11H2,1-4H3;12H,5-11H2,1-4H3;1-2,5,9H,3-4H2,(H,15,17,18);11,15H,4-10H2,1-3H3;1-2,5,9,13H,3-4,6-7H2;;;/q;;;;;;;;;;;;;+1;-1.
What are the key properties of CID 167610329?
CID 167610329 has a molecular weight of 5019.19 g/mol, XLogP of 31.16, 83 rotatable bonds, 5 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167610329 is sourced from PubChem (CID 167610329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).