potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol

C48H53Br2KN3O10+ — CID 159080175

IUPACpotassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol
SMILESCC(C)(C)O.COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.O=C1CCC(N2Cc3c(OCc4ccc(CBr)cc4)cccc3C2=O)C(=O)C1.[K+]
InChIInChI=1S/C22H23BrN2O5.C22H20BrNO4.C4H10O.K/c1-29-20(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;23-11-14-4-6-15(7-5-14)13-28-21-3-1-2-17-18(21)12-24(22(17)27)19-9-8-16(25)10-20(19)26;1-4(2,3)5;/h2-8,18H,9-13H2,1H3,(H2,24,27);1-7,19H,8-13H2;5H,1-3H3;/q;;;+1
InChIKeyKSOMTBLNIHPKGH-UHFFFAOYSA-N
MW1030.87 g/mol
LogP4.51
Rot. Bonds14

About potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol

potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol (PubChem CID 159080175) has the molecular formula C48H53Br2KN3O10+ and a molecular weight of 1030.87 g/mol. Its IUPAC name is potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol.

Molecular Properties

Compound Namepotassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol
PubChem CID159080175
Molecular FormulaC48H53Br2KN3O10+
Molecular Weight1030.87 g/mol
Exact Mass1028.17
IUPAC Namepotassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol
SMILESCC(C)(C)O.COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.O=C1CCC(N2Cc3c(OCc4ccc(CBr)cc4)cccc3C2=O)C(=O)C1.[K+]
InChIInChI=1S/C22H23BrN2O5.C22H20BrNO4.C4H10O.K/c1-29-20(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;23-11-14-4-6-15(7-5-14)13-28-21-3-1-2-17-18(21)12-24(22(17)27)19-9-8-16(25)10-20(19)26;1-4(2,3)5;/h2-8,18H,9-13H2,1H3,(H2,24,27);1-7,19H,8-13H2;5H,1-3H3;/q;;;+1
InChIKeyKSOMTBLNIHPKGH-UHFFFAOYSA-N
XLogP4.51
TPSA182.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001030.87
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67332761
methyl 5-amino-4-[7-[[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334849
methyl 5-amino-4-[7-[[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334668
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67332612
methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334494
tert-butyl (4S)-5-amino-4-[7-[[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 169035082
methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67333740
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 167499444
methyl 5-amino-5-oxo-4-[3-oxo-7-(quinolin-2-ylmethoxy)-1H-isoindol-2-yl]pentanoate
CID 67334661
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67334099
methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334737

Frequently Asked Questions

What is the IUPAC name of potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol?
The IUPAC name of potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol (CID 159080175) is potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol.
What is the SMILES notation for potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol?
The canonical SMILES for potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol is CC(C)(C)O.COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CBr)cc3)cccc2C1=O.O=C1CCC(N2Cc3c(OCc4ccc(CBr)cc4)cccc3C2=O)C(=O)C1.[K+].
What is the InChIKey of potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol?
The InChIKey is KSOMTBLNIHPKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O5.C22H20BrNO4.C4H10O.K/c1-29-20(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;23-11-14-4-6-15(7-5-14)13-28-21-3-1-2-17-18(21)12-24(22(17)27)19-9-8-16(25)10-20(19)26;1-4(2,3)5;/h2-8,18H,9-13H2,1H3,(H2,24,27);1-7,19H,8-13H2;5H,1-3H3;/q;;;+1.
What are the key properties of potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol?
potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol has a molecular weight of 1030.87 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol is sourced from PubChem (CID 159080175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).