tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C189H184FN35O26 — CID 167604185

IUPACtert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(=O)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3cnc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC1(C(=O)N2CCC(c3cnn(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)c3)CC2)CCC1.N#Cc1ccc(N2CCN(Cc3ccc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cc3)CC2)c(F)c1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C78C9C%10C%11C9C7C%11C%108)CC6)c5)ncc2c34)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCN(C(=O)C78C9C%10C%11C9C7C%11C%108)CC6)c5)ncc2c34)C(=O)N1
InChIInChI=1S/C35H30FN5O3.C33H30N6O4.C32H29N7O4.C31H33N5O4.C30H31N5O6.C28H31N7O5/c36-28-19-24(20-37)8-10-29(28)40-16-14-39(15-17-40)21-23-6-4-22(5-7-23)18-25-9-11-30-33-26(25)2-1-3-27(33)35(44)41(30)31-12-13-32(42)38-34(31)43;40-21-5-4-19(30(41)36-21)39-20-12-34-18(16-2-1-3-17(22(16)20)31(39)42)10-14-11-35-38(13-14)15-6-8-37(9-7-15)32(43)33-27-24-23-25(27)29(33)26(23)28(24)33;40-19-5-4-17(29(41)36-19)39-18-11-33-28(15-2-1-3-16(20(15)18)30(39)42)35-13-10-34-38(12-13)14-6-8-37(9-7-14)31(43)32-25-22-21-23(25)27(32)24(21)26(22)32;1-31(12-3-13-31)30(40)34-14-10-19(11-15-34)21-16-32-35(18-21)17-20-6-7-24-27-22(20)4-2-5-23(27)29(39)36(24)25-8-9-26(37)33-28(25)38;1-30(2,3)41-29(40)33-13-11-18(12-14-33)34-16-17(15-31-34)26(37)20-7-8-22-25-19(20)5-4-6-21(25)28(39)35(22)23-9-10-24(36)32-27(23)38;1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-20-14-29-24-23-18(20)5-4-6-19(23)26(38)35(24)21-7-8-22(36)32-25(21)37/h1-11,19,31H,12-18,21H2,(H,38,42,43);1-3,11-13,15,19,23-29H,4-10H2,(H,36,40,41);1-3,10-12,14,17,21-27H,4-9H2,(H,33,35)(H,36,40,41);2,4-7,16,18-19,25H,3,8-15,17H2,1H3,(H,33,37,38);4-8,15-16,18,23H,9-14H2,1-3H3,(H,32,36,38);4-6,13-15,17,21,31H,7-12H2,1-3H3,(H,32,36,37)
InChIKeyKDSUPWIPLKSIKM-UHFFFAOYSA-N
MW3380.77 g/mol
LogP20.18
Rot. Bonds29

About tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 167604185) has the molecular formula C189H184FN35O26 and a molecular weight of 3380.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID167604185
Molecular FormulaC189H184FN35O26
Molecular Weight3380.77 g/mol
Exact Mass3378.41
IUPAC Nametert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(=O)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3cnc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC1(C(=O)N2CCC(c3cnn(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)c3)CC2)CCC1.N#Cc1ccc(N2CCN(Cc3ccc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cc3)CC2)c(F)c1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C78C9C%10C%11C9C7C%11C%108)CC6)c5)ncc2c34)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCN(C(=O)C78C9C%10C%11C9C7C%11C%108)CC6)c5)ncc2c34)C(=O)N1
InChIInChI=1S/C35H30FN5O3.C33H30N6O4.C32H29N7O4.C31H33N5O4.C30H31N5O6.C28H31N7O5/c36-28-19-24(20-37)8-10-29(28)40-16-14-39(15-17-40)21-23-6-4-22(5-7-23)18-25-9-11-30-33-26(25)2-1-3-27(33)35(44)41(30)31-12-13-32(42)38-34(31)43;40-21-5-4-19(30(41)36-21)39-20-12-34-18(16-2-1-3-17(22(16)20)31(39)42)10-14-11-35-38(13-14)15-6-8-37(9-7-15)32(43)33-27-24-23-25(27)29(33)26(23)28(24)33;40-19-5-4-17(29(41)36-19)39-18-11-33-28(15-2-1-3-16(20(15)18)30(39)42)35-13-10-34-38(12-13)14-6-8-37(9-7-14)31(43)32-25-22-21-23(25)27(32)24(21)26(22)32;1-31(12-3-13-31)30(40)34-14-10-19(11-15-34)21-16-32-35(18-21)17-20-6-7-24-27-22(20)4-2-5-23(27)29(39)36(24)25-8-9-26(37)33-28(25)38;1-30(2,3)41-29(40)33-13-11-18(12-14-33)34-16-17(15-31-34)26(37)20-7-8-22-25-19(20)5-4-6-21(25)28(39)35(22)23-9-10-24(36)32-27(23)38;1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-20-14-29-24-23-18(20)5-4-6-19(23)26(38)35(24)21-7-8-22(36)32-25(21)37/h1-11,19,31H,12-18,21H2,(H,38,42,43);1-3,11-13,15,19,23-29H,4-10H2,(H,36,40,41);1-3,10-12,14,17,21-27H,4-9H2,(H,33,35)(H,36,40,41);2,4-7,16,18-19,25H,3,8-15,17H2,1H3,(H,33,37,38);4-8,15-16,18,23H,9-14H2,1-3H3,(H,32,36,38);4-6,13-15,17,21,31H,7-12H2,1-3H3,(H,32,36,37)
InChIKeyKDSUPWIPLKSIKM-UHFFFAOYSA-N
XLogP20.18
TPSA718.06 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds29
Heavy Atoms251
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003380.77
LogP ≤ 520.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 167604185) is tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3cnc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC1(C(=O)N2CCC(c3cnn(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)c3)CC2)CCC1.N#Cc1ccc(N2CCN(Cc3ccc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cc3)CC2)c(F)c1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C78C9C%10C%11C9C7C%11C%108)CC6)c5)ncc2c34)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCN(C(=O)C78C9C%10C%11C9C7C%11C%108)CC6)c5)ncc2c34)C(=O)N1.
What is the InChIKey of tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is KDSUPWIPLKSIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O3.C33H30N6O4.C32H29N7O4.C31H33N5O4.C30H31N5O6.C28H31N7O5/c36-28-19-24(20-37)8-10-29(28)40-16-14-39(15-17-40)21-23-6-4-22(5-7-23)18-25-9-11-30-33-26(25)2-1-3-27(33)35(44)41(30)31-12-13-32(42)38-34(31)43;40-21-5-4-19(30(41)36-21)39-20-12-34-18(16-2-1-3-17(22(16)20)31(39)42)10-14-11-35-38(13-14)15-6-8-37(9-7-15)32(43)33-27-24-23-25(27)29(33)26(23)28(24)33;40-19-5-4-17(29(41)36-19)39-18-11-33-28(15-2-1-3-16(20(15)18)30(39)42)35-13-10-34-38(12-13)14-6-8-37(9-7-14)31(43)32-25-22-21-23(25)27(32)24(21)26(22)32;1-31(12-3-13-31)30(40)34-14-10-19(11-15-34)21-16-32-35(18-21)17-20-6-7-24-27-22(20)4-2-5-23(27)29(39)36(24)25-8-9-26(37)33-28(25)38;1-30(2,3)41-29(40)33-13-11-18(12-14-33)34-16-17(15-31-34)26(37)20-7-8-22-25-19(20)5-4-6-21(25)28(39)35(22)23-9-10-24(36)32-27(23)38;1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-20-14-29-24-23-18(20)5-4-6-19(23)26(38)35(24)21-7-8-22(36)32-25(21)37/h1-11,19,31H,12-18,21H2,(H,38,42,43);1-3,11-13,15,19,23-29H,4-10H2,(H,36,40,41);1-3,10-12,14,17,21-27H,4-9H2,(H,33,35)(H,36,40,41);2,4-7,16,18-19,25H,3,8-15,17H2,1H3,(H,33,37,38);4-8,15-16,18,23H,9-14H2,1-3H3,(H,32,36,38);4-6,13-15,17,21,31H,7-12H2,1-3H3,(H,32,36,37).
What are the key properties of tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 3380.77 g/mol, XLogP of 20.18, 29 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167604185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).