4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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

C187H190FN31O23 — CID 167544678

IUPAC4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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
SMILES[2H]C([2H])([2H])C1(C(=O)N2CCC(n3cc(Cc4cnc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCC1.[2H]C([2H])(c1ccc(C([2H])([2H])N2CCN(c3ccc(C#N)cc3F)CC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O.[2H]C1([2H])CC(C)(C(=O)N2CCC(n3cc(Cc4cnc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)C1.[2H]C1([2H])CCC2(CCN(Cc3ccc(Cc4ncc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cc3)CC2)O1.[2H]c1nc(Cc2ccc(CN3CCC4(CCCO4)CC3)cc2)c2c([2H])c([2H])c([2H])c3c2c1N(C1CCC(=O)NC1=O)C3=O.[2H]c1nn(C2CCN(C(=O)C3(C)CCC3)CC2)c([2H])c1Cc1cnc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C35H30FN5O3.2C31H32N4O4.3C30H32N6O4/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;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;3*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/h1-11,19,31H,12-18,21H2,(H,38,42,43);2*1,3-8,18,25H,2,9-17,19H2,(H,33,36,37);3*2,4-5,15-17,20,23H,3,6-14H2,1H3,(H,33,37,38)/i18D2,21D2,31D;1D,3D,4D,18D;16D2;15D,17D;3D2;1D3
InChIKeyBQCIEEHYXNYXDU-GKNDFAIESA-N
MW3276.88 g/mol
LogP21.42
Rot. Bonds32

About 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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

4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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 (PubChem CID 167544678) has the molecular formula C187H190FN31O23 and a molecular weight of 3276.88 g/mol. Its IUPAC name is 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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.

Molecular Properties

Compound Name4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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
PubChem CID167544678
Molecular FormulaC187H190FN31O23
Molecular Weight3276.88 g/mol
Exact Mass3274.58
IUPAC Name4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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
SMILES[2H]C([2H])([2H])C1(C(=O)N2CCC(n3cc(Cc4cnc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCC1.[2H]C([2H])(c1ccc(C([2H])([2H])N2CCN(c3ccc(C#N)cc3F)CC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O.[2H]C1([2H])CC(C)(C(=O)N2CCC(n3cc(Cc4cnc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)C1.[2H]C1([2H])CCC2(CCN(Cc3ccc(Cc4ncc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cc3)CC2)O1.[2H]c1nc(Cc2ccc(CN3CCC4(CCCO4)CC3)cc2)c2c([2H])c([2H])c([2H])c3c2c1N(C1CCC(=O)NC1=O)C3=O.[2H]c1nn(C2CCN(C(=O)C3(C)CCC3)CC2)c([2H])c1Cc1cnc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C35H30FN5O3.2C31H32N4O4.3C30H32N6O4/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;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;3*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/h1-11,19,31H,12-18,21H2,(H,38,42,43);2*1,3-8,18,25H,2,9-17,19H2,(H,33,36,37);3*2,4-5,15-17,20,23H,3,6-14H2,1H3,(H,33,37,38)/i18D2,21D2,31D;1D,3D,4D,18D;16D2;15D,17D;3D2;1D3
InChIKeyBQCIEEHYXNYXDU-GKNDFAIESA-N
XLogP21.42
TPSA632.93 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds32
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003276.88
LogP ≤ 521.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Analyze 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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?
The IUPAC name of 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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 (CID 167544678) is 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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.
What is the SMILES notation for 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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?
The canonical SMILES for 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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 is [2H]C([2H])([2H])C1(C(=O)N2CCC(n3cc(Cc4cnc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCC1.[2H]C([2H])(c1ccc(C([2H])([2H])N2CCN(c3ccc(C#N)cc3F)CC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O.[2H]C1([2H])CC(C)(C(=O)N2CCC(n3cc(Cc4cnc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)C1.[2H]C1([2H])CCC2(CCN(Cc3ccc(Cc4ncc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cc3)CC2)O1.[2H]c1nc(Cc2ccc(CN3CCC4(CCCO4)CC3)cc2)c2c([2H])c([2H])c([2H])c3c2c1N(C1CCC(=O)NC1=O)C3=O.[2H]c1nn(C2CCN(C(=O)C3(C)CCC3)CC2)c([2H])c1Cc1cnc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.
What is the InChIKey of 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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?
The InChIKey is BQCIEEHYXNYXDU-GKNDFAIESA-N. The full InChI is InChI=1S/C35H30FN5O3.2C31H32N4O4.3C30H32N6O4/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;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;3*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/h1-11,19,31H,12-18,21H2,(H,38,42,43);2*1,3-8,18,25H,2,9-17,19H2,(H,33,36,37);3*2,4-5,15-17,20,23H,3,6-14H2,1H3,(H,33,37,38)/i18D2,21D2,31D;1D,3D,4D,18D;16D2;15D,17D;3D2;1D3.
What are the key properties of 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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?
4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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 has a molecular weight of 3276.88 g/mol, XLogP of 21.42, 32 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[dideuterio-[4-[dideuterio-[1-(3-deuterio-2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-[9-[[1-[1-(3,3-dideuterio-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-[9-[[3,5-dideuterio-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-[9-[[4-[(2,2-dideuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]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-[3-oxo-9-[[1-[1-[1-(trideuteriomethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;3-[5,6,7,11-tetradeuterio-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 is sourced from PubChem (CID 167544678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).