CID 165111348

C236H292BrFN39O44Si — CID 165111348

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CCCCOC(=O)C1CCN(c2ccc(N)cc2)CC1.CCCCOC(=O)C1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1.CCCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.CCCCOC(=O)C1CCNCC1.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1C=O.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNc1ccc2c(c1)CCN(C(=O)C1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)C2.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNc1ccc2c(c1)CCNC2.C[Si].O=C1CCC(Br)C(=O)N1.O=C1CCC(Nc2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)N1.O=C1CCC(Nc2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)N1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C42H46N8O6.C30H35N5O5.C25H27N5O3.C21H29N3O4.2C17H21N3O4.C16H15N3O4.C16H22N2O4.C16H24N2O2.C14H20N2O2.C10H19NO2.C6H4FNO2.C5H6BrNO2.CH3Si/c1-48-24-34(32-22-44-47-39(32)42(48)54)28-19-36(55-2)33(37(20-28)56-3)21-43-30-5-4-27-23-50(17-14-26(27)18-30)41(53)25-12-15-49(16-13-25)31-8-6-29(7-9-31)45-35-10-11-38(51)46-40(35)52;1-30(2,3)40-29(37)35-10-9-18-11-21(8-7-19(18)16-35)31-14-23-25(38-5)12-20(13-26(23)39-6)24-17-34(4)28(36)27-22(24)15-32-33-27;1-30-14-21(19-13-28-29-24(19)25(30)31)17-9-22(32-2)20(23(10-17)33-3)12-27-18-5-4-16-11-26-7-6-15(16)8-18;1-2-3-14-28-21(27)15-10-12-24(13-11-15)17-6-4-16(5-7-17)22-18-8-9-19(25)23-20(18)26;2*21-15-6-5-14(16(22)19-15)18-12-1-3-13(4-2-12)20-9-7-11(8-10-20)17(23)24;1-19-7-11(10-6-17-18-15(10)16(19)21)9-4-13(22-2)12(8-20)14(5-9)23-3;1-2-3-12-22-16(19)13-8-10-17(11-9-13)14-4-6-15(7-5-14)18(20)21;1-2-3-12-20-16(19)13-8-10-18(11-9-13)15-6-4-14(17)5-7-15;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;1-2-3-8-13-10(12)9-4-6-11-7-5-9;7-5-1-3-6(4-2-5)8(9)10;6-3-1-2-4(8)7-5(3)9;1-2/h4-9,18-20,22,24-25,35,43,45H,10-17,21,23H2,1-3H3,(H,44,47)(H,46,51,52);7-8,11-13,15,17,31H,9-10,14,16H2,1-6H3,(H,32,33);4-5,8-10,13-14,26-27H,6-7,11-12H2,1-3H3,(H,28,29);4-7,15,18,22H,2-3,8-14H2,1H3,(H,23,25,26);2*1-4,11,14,18H,5-10H2,(H,23,24)(H,19,21,22);4-8H,1-3H3,(H,17,18);4-7,13H,2-3,8-12H2,1H3;4-7,13H,2-3,8-12,17H2,1H3;4-5,8H,6-7,9,15H2,1-3H3;9,11H,2-8H2,1H3;1-4H;3H,1-2H2,(H,7,8,9);1H3
InChIKeyHAJUMOSNGQRCES-UHFFFAOYSA-N
MW4506.15 g/mol
LogP31.26
Rot. Bonds57

About CID 165111348

CID 165111348 (PubChem CID 165111348) has the molecular formula C236H292BrFN39O44Si and a molecular weight of 4506.15 g/mol.

Molecular Properties

Compound NameCID 165111348
PubChem CID165111348
Molecular FormulaC236H292BrFN39O44Si
Molecular Weight4506.15 g/mol
Exact Mass4502.07
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CCCCOC(=O)C1CCN(c2ccc(N)cc2)CC1.CCCCOC(=O)C1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1.CCCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.CCCCOC(=O)C1CCNCC1.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1C=O.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNc1ccc2c(c1)CCN(C(=O)C1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)C2.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNc1ccc2c(c1)CCNC2.C[Si].O=C1CCC(Br)C(=O)N1.O=C1CCC(Nc2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)N1.O=C1CCC(Nc2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)N1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C42H46N8O6.C30H35N5O5.C25H27N5O3.C21H29N3O4.2C17H21N3O4.C16H15N3O4.C16H22N2O4.C16H24N2O2.C14H20N2O2.C10H19NO2.C6H4FNO2.C5H6BrNO2.CH3Si/c1-48-24-34(32-22-44-47-39(32)42(48)54)28-19-36(55-2)33(37(20-28)56-3)21-43-30-5-4-27-23-50(17-14-26(27)18-30)41(53)25-12-15-49(16-13-25)31-8-6-29(7-9-31)45-35-10-11-38(51)46-40(35)52;1-30(2,3)40-29(37)35-10-9-18-11-21(8-7-19(18)16-35)31-14-23-25(38-5)12-20(13-26(23)39-6)24-17-34(4)28(36)27-22(24)15-32-33-27;1-30-14-21(19-13-28-29-24(19)25(30)31)17-9-22(32-2)20(23(10-17)33-3)12-27-18-5-4-16-11-26-7-6-15(16)8-18;1-2-3-14-28-21(27)15-10-12-24(13-11-15)17-6-4-16(5-7-17)22-18-8-9-19(25)23-20(18)26;2*21-15-6-5-14(16(22)19-15)18-12-1-3-13(4-2-12)20-9-7-11(8-10-20)17(23)24;1-19-7-11(10-6-17-18-15(10)16(19)21)9-4-13(22-2)12(8-20)14(5-9)23-3;1-2-3-12-22-16(19)13-8-10-17(11-9-13)14-4-6-15(7-5-14)18(20)21;1-2-3-12-20-16(19)13-8-10-18(11-9-13)15-6-4-14(17)5-7-15;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;1-2-3-8-13-10(12)9-4-6-11-7-5-9;7-5-1-3-6(4-2-5)8(9)10;6-3-1-2-4(8)7-5(3)9;1-2/h4-9,18-20,22,24-25,35,43,45H,10-17,21,23H2,1-3H3,(H,44,47)(H,46,51,52);7-8,11-13,15,17,31H,9-10,14,16H2,1-6H3,(H,32,33);4-5,8-10,13-14,26-27H,6-7,11-12H2,1-3H3,(H,28,29);4-7,15,18,22H,2-3,8-14H2,1H3,(H,23,25,26);2*1-4,11,14,18H,5-10H2,(H,23,24)(H,19,21,22);4-8H,1-3H3,(H,17,18);4-7,13H,2-3,8-12H2,1H3;4-7,13H,2-3,8-12,17H2,1H3;4-5,8H,6-7,9,15H2,1-3H3;9,11H,2-8H2,1H3;1-4H;3H,1-2H2,(H,7,8,9);1H3
InChIKeyHAJUMOSNGQRCES-UHFFFAOYSA-N
XLogP31.26
TPSA1049.70 Ų
H-Bond Donors22
H-Bond Acceptors67
Rotatable Bonds57
Heavy Atoms322
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004506.15
LogP ≤ 531.26
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1067

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Related Compounds

tert-butyl 6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164720775
[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl] 4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazine-1-carboxylate
CID 164719735
2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide
CID 166729660
benzyl 2-[4-(4-aminophenyl)phenyl]acetate;benzyl 2-(4-bromophenyl)acetate;benzyl 2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]phenyl]acetate;benzyl 2-[4-(4-nitrophenyl)phenyl]acetate;1-bromo-4-nitrobenzene;3-bromopiperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl]anilino]piperidine-2,6-dione;4-[3,5-dimethoxy-4-(piperazin-1-ylmethyl)phenyl]-6-methyl-1H-pyrazolo[5,4-c]pyridin-7-one;2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
CID 165003455
3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 164962924
3-[4-[1-[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]acetyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 166730117
2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 166729545
3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane
CID 165048634
3-[3-fluoro-4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 164720512
3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione
CID 163661669
3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 164720212
(3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 166729949

Frequently Asked Questions

What is the IUPAC name of CID 165111348?
The IUPAC name of CID 165111348 (CID 165111348) is not available.
What is the SMILES notation for CID 165111348?
The canonical SMILES for CID 165111348 is CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CCCCOC(=O)C1CCN(c2ccc(N)cc2)CC1.CCCCOC(=O)C1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1.CCCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.CCCCOC(=O)C1CCNCC1.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1C=O.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNc1ccc2c(c1)CCN(C(=O)C1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)C2.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNc1ccc2c(c1)CCNC2.C[Si].O=C1CCC(Br)C(=O)N1.O=C1CCC(Nc2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)N1.O=C1CCC(Nc2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)N1.O=[N+]([O-])c1ccc(F)cc1.
What is the InChIKey of CID 165111348?
The InChIKey is HAJUMOSNGQRCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N8O6.C30H35N5O5.C25H27N5O3.C21H29N3O4.2C17H21N3O4.C16H15N3O4.C16H22N2O4.C16H24N2O2.C14H20N2O2.C10H19NO2.C6H4FNO2.C5H6BrNO2.CH3Si/c1-48-24-34(32-22-44-47-39(32)42(48)54)28-19-36(55-2)33(37(20-28)56-3)21-43-30-5-4-27-23-50(17-14-26(27)18-30)41(53)25-12-15-49(16-13-25)31-8-6-29(7-9-31)45-35-10-11-38(51)46-40(35)52;1-30(2,3)40-29(37)35-10-9-18-11-21(8-7-19(18)16-35)31-14-23-25(38-5)12-20(13-26(23)39-6)24-17-34(4)28(36)27-22(24)15-32-33-27;1-30-14-21(19-13-28-29-24(19)25(30)31)17-9-22(32-2)20(23(10-17)33-3)12-27-18-5-4-16-11-26-7-6-15(16)8-18;1-2-3-14-28-21(27)15-10-12-24(13-11-15)17-6-4-16(5-7-17)22-18-8-9-19(25)23-20(18)26;2*21-15-6-5-14(16(22)19-15)18-12-1-3-13(4-2-12)20-9-7-11(8-10-20)17(23)24;1-19-7-11(10-6-17-18-15(10)16(19)21)9-4-13(22-2)12(8-20)14(5-9)23-3;1-2-3-12-22-16(19)13-8-10-17(11-9-13)14-4-6-15(7-5-14)18(20)21;1-2-3-12-20-16(19)13-8-10-18(11-9-13)15-6-4-14(17)5-7-15;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;1-2-3-8-13-10(12)9-4-6-11-7-5-9;7-5-1-3-6(4-2-5)8(9)10;6-3-1-2-4(8)7-5(3)9;1-2/h4-9,18-20,22,24-25,35,43,45H,10-17,21,23H2,1-3H3,(H,44,47)(H,46,51,52);7-8,11-13,15,17,31H,9-10,14,16H2,1-6H3,(H,32,33);4-5,8-10,13-14,26-27H,6-7,11-12H2,1-3H3,(H,28,29);4-7,15,18,22H,2-3,8-14H2,1H3,(H,23,25,26);2*1-4,11,14,18H,5-10H2,(H,23,24)(H,19,21,22);4-8H,1-3H3,(H,17,18);4-7,13H,2-3,8-12H2,1H3;4-7,13H,2-3,8-12,17H2,1H3;4-5,8H,6-7,9,15H2,1-3H3;9,11H,2-8H2,1H3;1-4H;3H,1-2H2,(H,7,8,9);1H3.
What are the key properties of CID 165111348?
CID 165111348 has a molecular weight of 4506.15 g/mol, XLogP of 31.26, 57 rotatable bonds, 22 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165111348 is sourced from PubChem (CID 165111348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).