3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid

C88H122FN15O13 — CID 157208432

IUPAC3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3c2cnn3C)cc(OC)c1CCCC(=O)NCCCCCCCCN1CCN(c2ccc(CC3CCC(=O)NC3=O)cc2)CC1.COc1cc(-c2cn(C)c(=O)c3c2cnn3C)cc(OC)c1CNCC(=O)O.NCCCCCCCCN1CCN(c2ccc(CC3CCC(=O)NC3=O)cc2)CC1.[2H]CF
InChIInChI=1S/C44H59N7O6.C24H38N4O2.C19H22N4O5.CH3F/c1-48-30-37(36-29-46-49(2)42(36)44(48)55)33-27-38(56-3)35(39(28-33)57-4)12-11-13-40(52)45-20-9-7-5-6-8-10-21-50-22-24-51(25-23-50)34-17-14-31(15-18-34)26-32-16-19-41(53)47-43(32)54;25-13-5-3-1-2-4-6-14-27-15-17-28(18-16-27)22-10-7-20(8-11-22)19-21-9-12-23(29)26-24(21)30;1-22-10-14(12-8-21-23(2)18(12)19(22)26)11-5-15(27-3)13(16(6-11)28-4)7-20-9-17(24)25;1-2/h14-15,17-18,27-30,32H,5-13,16,19-26H2,1-4H3,(H,45,52)(H,47,53,54);7-8,10-11,21H,1-6,9,12-19,25H2,(H,26,29,30);5-6,8,10,20H,7,9H2,1-4H3,(H,24,25);1H3/i;;;1D
InChIKeyARPSQMYPPVRVIG-PBJKEDEQSA-N
MW1618.04 g/mol
LogP9.57
Rot. Bonds37

About 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid

3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid (PubChem CID 157208432) has the molecular formula C88H122FN15O13 and a molecular weight of 1618.04 g/mol. Its IUPAC name is 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid.

Molecular Properties

Compound Name3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid
PubChem CID157208432
Molecular FormulaC88H122FN15O13
Molecular Weight1618.04 g/mol
Exact Mass1616.94
IUPAC Name3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3c2cnn3C)cc(OC)c1CCCC(=O)NCCCCCCCCN1CCN(c2ccc(CC3CCC(=O)NC3=O)cc2)CC1.COc1cc(-c2cn(C)c(=O)c3c2cnn3C)cc(OC)c1CNCC(=O)O.NCCCCCCCCN1CCN(c2ccc(CC3CCC(=O)NC3=O)cc2)CC1.[2H]CF
InChIInChI=1S/C44H59N7O6.C24H38N4O2.C19H22N4O5.CH3F/c1-48-30-37(36-29-46-49(2)42(36)44(48)55)33-27-38(56-3)35(39(28-33)57-4)12-11-13-40(52)45-20-9-7-5-6-8-10-21-50-22-24-51(25-23-50)34-17-14-31(15-18-34)26-32-16-19-41(53)47-43(32)54;25-13-5-3-1-2-4-6-14-27-15-17-28(18-16-27)22-10-7-20(8-11-22)19-21-9-12-23(29)26-24(21)30;1-22-10-14(12-8-21-23(2)18(12)19(22)26)11-5-15(27-3)13(16(6-11)28-4)7-20-9-17(24)25;1-2/h14-15,17-18,27-30,32H,5-13,16,19-26H2,1-4H3,(H,45,52)(H,47,53,54);7-8,10-11,21H,1-6,9,12-19,25H2,(H,26,29,30);5-6,8,10,20H,7,9H2,1-4H3,(H,24,25);1H3/i;;;1D
InChIKeyARPSQMYPPVRVIG-PBJKEDEQSA-N
XLogP9.57
TPSA326.31 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds37
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001618.04
LogP ≤ 59.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid with MolForge

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Related Compounds

3-[4-[1-[2-[7-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 166629259
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 164720293
3-[5-[4-[2-[4-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154672198
3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154672516
3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164844131
3-[5-[7-[[4-(2,6-dimethyl-7-oxopyrazolo[3,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen
CID 168415325
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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 158326731
3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione
CID 160652337
3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 161855586
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-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 163723827
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]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
CID 164078541

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid?
The IUPAC name of 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid (CID 157208432) is 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid.
What is the SMILES notation for 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid?
The canonical SMILES for 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid is COc1cc(-c2cn(C)c(=O)c3c2cnn3C)cc(OC)c1CCCC(=O)NCCCCCCCCN1CCN(c2ccc(CC3CCC(=O)NC3=O)cc2)CC1.COc1cc(-c2cn(C)c(=O)c3c2cnn3C)cc(OC)c1CNCC(=O)O.NCCCCCCCCN1CCN(c2ccc(CC3CCC(=O)NC3=O)cc2)CC1.[2H]CF.
What is the InChIKey of 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid?
The InChIKey is ARPSQMYPPVRVIG-PBJKEDEQSA-N. The full InChI is InChI=1S/C44H59N7O6.C24H38N4O2.C19H22N4O5.CH3F/c1-48-30-37(36-29-46-49(2)42(36)44(48)55)33-27-38(56-3)35(39(28-33)57-4)12-11-13-40(52)45-20-9-7-5-6-8-10-21-50-22-24-51(25-23-50)34-17-14-31(15-18-34)26-32-16-19-41(53)47-43(32)54;25-13-5-3-1-2-4-6-14-27-15-17-28(18-16-27)22-10-7-20(8-11-22)19-21-9-12-23(29)26-24(21)30;1-22-10-14(12-8-21-23(2)18(12)19(22)26)11-5-15(27-3)13(16(6-11)28-4)7-20-9-17(24)25;1-2/h14-15,17-18,27-30,32H,5-13,16,19-26H2,1-4H3,(H,45,52)(H,47,53,54);7-8,10-11,21H,1-6,9,12-19,25H2,(H,26,29,30);5-6,8,10,20H,7,9H2,1-4H3,(H,24,25);1H3/i;;;1D.
What are the key properties of 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid?
3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid has a molecular weight of 1618.04 g/mol, XLogP of 9.57, 37 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(8-aminooctyl)piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;deuterio(fluoro)methane;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]piperazin-1-yl]octyl]butanamide;2-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]acetic acid is sourced from PubChem (CID 157208432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).