potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C103H123Br3KN11O23 — CID 157150519

IUPACpotassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESBrCc1ccc(CBr)cc1.C1COCCN1.CC(C)(C)[O-].COC(=O)CC[C@@H](C(N)=O)N1Cc2c(O)cccc2C1=O.COC(=O)CC[C@@H](C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.COC(=O)CC[C@@H](C(N)=O)N1Cc2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C1=O.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1.[K+]
InChIInChI=1S/C26H31N3O6.C25H27N3O5.C22H23BrN2O5.C14H16N2O5.C8H8Br2.C4H9NO.C4H9O.K/c1-33-24(30)10-9-22(25(27)31)29-16-21-20(26(29)32)3-2-4-23(21)35-17-19-7-5-18(6-8-19)15-28-11-13-34-14-12-28;29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27;1-29-20(26)10-9-18(21(24)27)25-12-17-16(22(25)28)3-2-4-19(17)30-13-15-7-5-14(11-23)6-8-15;1-21-12(18)6-5-10(13(15)19)16-7-9-8(14(16)20)3-2-4-11(9)17;9-5-7-1-2-8(6-10)4-3-7;1-3-6-4-2-5-1;1-4(2,3)5;/h2-8,22H,9-17H2,1H3,(H2,27,31);1-7,21H,8-16H2,(H,26,29,30);2-8,18H,9-13H2,1H3,(H2,24,27);2-4,10,17H,5-7H2,1H3,(H2,15,19);1-4H,5-6H2;5H,1-4H2;1-3H3;/q;;;;;;-1;+1/t22-;21-;18-;10-;;;;/m0000..../s1
InChIKeyALEYQLQPTPODEI-MCNVTVLYSA-N
MW2161.98 g/mol
LogP7.03
Rot. Bonds32

About potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 157150519) has the molecular formula C103H123Br3KN11O23 and a molecular weight of 2161.98 g/mol. Its IUPAC name is potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Namepotassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID157150519
Molecular FormulaC103H123Br3KN11O23
Molecular Weight2161.98 g/mol
Exact Mass2157.60
IUPAC Namepotassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESBrCc1ccc(CBr)cc1.C1COCCN1.CC(C)(C)[O-].COC(=O)CC[C@@H](C(N)=O)N1Cc2c(O)cccc2C1=O.COC(=O)CC[C@@H](C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.COC(=O)CC[C@@H](C(N)=O)N1Cc2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C1=O.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1.[K+]
InChIInChI=1S/C26H31N3O6.C25H27N3O5.C22H23BrN2O5.C14H16N2O5.C8H8Br2.C4H9NO.C4H9O.K/c1-33-24(30)10-9-22(25(27)31)29-16-21-20(26(29)32)3-2-4-23(21)35-17-19-7-5-18(6-8-19)15-28-11-13-34-14-12-28;29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27;1-29-20(26)10-9-18(21(24)27)25-12-17-16(22(25)28)3-2-4-19(17)30-13-15-7-5-14(11-23)6-8-15;1-21-12(18)6-5-10(13(15)19)16-7-9-8(14(16)20)3-2-4-11(9)17;9-5-7-1-2-8(6-10)4-3-7;1-3-6-4-2-5-1;1-4(2,3)5;/h2-8,22H,9-17H2,1H3,(H2,27,31);1-7,21H,8-16H2,(H,26,29,30);2-8,18H,9-13H2,1H3,(H2,24,27);2-4,10,17H,5-7H2,1H3,(H2,15,19);1-4H,5-6H2;5H,1-4H2;1-3H3;/q;;;;;;-1;+1/t22-;21-;18-;10-;;;;/m0000..../s1
InChIKeyALEYQLQPTPODEI-MCNVTVLYSA-N
XLogP7.03
TPSA452.76 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002161.98
LogP ≤ 57.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 157150519) is potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is BrCc1ccc(CBr)cc1.C1COCCN1.CC(C)(C)[O-].COC(=O)CC[C@@H](C(N)=O)N1Cc2c(O)cccc2C1=O.COC(=O)CC[C@@H](C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.COC(=O)CC[C@@H](C(N)=O)N1Cc2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C1=O.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1.[K+].
What is the InChIKey of potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ALEYQLQPTPODEI-MCNVTVLYSA-N. The full InChI is InChI=1S/C26H31N3O6.C25H27N3O5.C22H23BrN2O5.C14H16N2O5.C8H8Br2.C4H9NO.C4H9O.K/c1-33-24(30)10-9-22(25(27)31)29-16-21-20(26(29)32)3-2-4-23(21)35-17-19-7-5-18(6-8-19)15-28-11-13-34-14-12-28;29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27;1-29-20(26)10-9-18(21(24)27)25-12-17-16(22(25)28)3-2-4-19(17)30-13-15-7-5-14(11-23)6-8-15;1-21-12(18)6-5-10(13(15)19)16-7-9-8(14(16)20)3-2-4-11(9)17;9-5-7-1-2-8(6-10)4-3-7;1-3-6-4-2-5-1;1-4(2,3)5;/h2-8,22H,9-17H2,1H3,(H2,27,31);1-7,21H,8-16H2,(H,26,29,30);2-8,18H,9-13H2,1H3,(H2,24,27);2-4,10,17H,5-7H2,1H3,(H2,15,19);1-4H,5-6H2;5H,1-4H2;1-3H3;/q;;;;;;-1;+1/t22-;21-;18-;10-;;;;/m0000..../s1.
What are the key properties of potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 2161.98 g/mol, XLogP of 7.03, 32 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1,4-bis(bromomethyl)benzene;methyl (4S)-5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl (4S)-5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-olate;morpholine;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 157150519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).