3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile

C192H188F2N30O22 — CID 167565210

IUPAC3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILES[2H]C1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCC7(CCCO7)CC6)cc5)ncc2c34)CCC(=O)NC1=O.[2H]C1(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)cnc2c34)CCC(=O)NC1=O.[2H]C1([2H])N(Cc2ccc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cc2)C([2H])([2H])C([2H])([2H])N(c2ccc(C#N)cc2F)C1([2H])[2H].[2H][C@]1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCC7(CCCO7)CC6)cc5)ncc2c34)CCC(=O)NC1=O.[2H][C@]1(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)cnc2c34)CCC(=O)NC1=O.[2H]c1cc(C#N)cc(F)c1N1CCN(Cc2ccc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/2C35H30FN5O3.2C31H32N4O4.2C30H32N6O4/c2*36-28-19-24(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;2*36-27-10-9-25(29(37)33-27)35-26-18-32-24(22-3-1-4-23(28(22)26)30(35)38)17-20-5-7-21(8-6-20)19-34-14-12-31(13-15-34)11-2-16-39-31;2*1-30(10-3-11-30)29(40)34-12-8-20(9-13-34)35-17-18(15-32-35)14-19-16-31-26-25-21(19)4-2-5-22(25)28(39)36(26)23-6-7-24(37)33-27(23)38/h2*1-11,19,31H,12-18,21H2,(H,38,42,43);2*1,3-8,18,25H,2,9-17,19H2,(H,33,36,37);2*2,4-5,15-17,20,23H,3,6-14H2,1H3,(H,33,37,38)/t;;25-;;23-;/m..0.0./s1/i14D2,15D2,16D2,17D2;10D;2*25D;2*23D
InChIKeyFEOZNUMTHDJMIC-HQPXPAPLSA-N
MW3318.88 g/mol
LogP22.81
Rot. Bonds32

About 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile

3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 167565210) has the molecular formula C192H188F2N30O22 and a molecular weight of 3318.88 g/mol. Its IUPAC name is 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile
PubChem CID167565210
Molecular FormulaC192H188F2N30O22
Molecular Weight3318.88 g/mol
Exact Mass3316.53
IUPAC Name3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILES[2H]C1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCC7(CCCO7)CC6)cc5)ncc2c34)CCC(=O)NC1=O.[2H]C1(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)cnc2c34)CCC(=O)NC1=O.[2H]C1([2H])N(Cc2ccc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cc2)C([2H])([2H])C([2H])([2H])N(c2ccc(C#N)cc2F)C1([2H])[2H].[2H][C@]1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCC7(CCCO7)CC6)cc5)ncc2c34)CCC(=O)NC1=O.[2H][C@]1(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)cnc2c34)CCC(=O)NC1=O.[2H]c1cc(C#N)cc(F)c1N1CCN(Cc2ccc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/2C35H30FN5O3.2C31H32N4O4.2C30H32N6O4/c2*36-28-19-24(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;2*36-27-10-9-25(29(37)33-27)35-26-18-32-24(22-3-1-4-23(28(22)26)30(35)38)17-20-5-7-21(8-6-20)19-34-14-12-31(13-15-34)11-2-16-39-31;2*1-30(10-3-11-30)29(40)34-12-8-20(9-13-34)35-17-18(15-32-35)14-19-16-31-26-25-21(19)4-2-5-22(25)28(39)36(26)23-6-7-24(37)33-27(23)38/h2*1-11,19,31H,12-18,21H2,(H,38,42,43);2*1,3-8,18,25H,2,9-17,19H2,(H,33,36,37);2*2,4-5,15-17,20,23H,3,6-14H2,1H3,(H,33,37,38)/t;;25-;;23-;/m..0.0./s1/i14D2,15D2,16D2,17D2;10D;2*25D;2*23D
InChIKeyFEOZNUMTHDJMIC-HQPXPAPLSA-N
XLogP22.81
TPSA612.18 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds32
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003318.88
LogP ≤ 522.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Analyze 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile (CID 167565210) is 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile is [2H]C1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCC7(CCCO7)CC6)cc5)ncc2c34)CCC(=O)NC1=O.[2H]C1(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)cnc2c34)CCC(=O)NC1=O.[2H]C1([2H])N(Cc2ccc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cc2)C([2H])([2H])C([2H])([2H])N(c2ccc(C#N)cc2F)C1([2H])[2H].[2H][C@]1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCC7(CCCO7)CC6)cc5)ncc2c34)CCC(=O)NC1=O.[2H][C@]1(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)cnc2c34)CCC(=O)NC1=O.[2H]c1cc(C#N)cc(F)c1N1CCN(Cc2ccc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cc2)CC1.
What is the InChIKey of 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is FEOZNUMTHDJMIC-HQPXPAPLSA-N. The full InChI is InChI=1S/2C35H30FN5O3.2C31H32N4O4.2C30H32N6O4/c2*36-28-19-24(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;2*36-27-10-9-25(29(37)33-27)35-26-18-32-24(22-3-1-4-23(28(22)26)30(35)38)17-20-5-7-21(8-6-20)19-34-14-12-31(13-15-34)11-2-16-39-31;2*1-30(10-3-11-30)29(40)34-12-8-20(9-13-34)35-17-18(15-32-35)14-19-16-31-26-25-21(19)4-2-5-22(25)28(39)36(26)23-6-7-24(37)33-27(23)38/h2*1-11,19,31H,12-18,21H2,(H,38,42,43);2*1,3-8,18,25H,2,9-17,19H2,(H,33,36,37);2*2,4-5,15-17,20,23H,3,6-14H2,1H3,(H,33,37,38)/t;;25-;;23-;/m..0.0./s1/i14D2,15D2,16D2,17D2;10D;2*25D;2*23D.
What are the key properties of 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 3318.88 g/mol, XLogP of 22.81, 32 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile;(3S)-3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-deuterio-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]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;3-fluoro-4-[2,2,3,3,5,5,6,6-octadeuterio-4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 167565210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).