butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione

C57H74N4O8Si — CID 158488427

IUPACbutan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione
SMILESCC(C)(C)[Si](C)(C)OCCc1cccc2c(-c3ccccc3)c(CC(=O)O)cnc12.CCCCCC(=O)Cc1cnc2c(CCO)cccc2c1-c1ccccc1.CCCCN.O=C1CCC(=O)N1O
InChIInChI=1S/C25H31NO3Si.C24H27NO2.C4H5NO3.C4H11N/c1-25(2,3)30(4,5)29-15-14-19-12-9-13-21-23(18-10-7-6-8-11-18)20(16-22(27)28)17-26-24(19)21;1-2-3-5-12-21(27)16-20-17-25-24-19(14-15-26)11-8-13-22(24)23(20)18-9-6-4-7-10-18;6-3-1-2-4(7)5(3)8;1-2-3-4-5/h6-13,17H,14-16H2,1-5H3,(H,27,28);4,6-11,13,17,26H,2-3,5,12,14-16H2,1H3;8H,1-2H2;2-5H2,1H3
InChIKeyHIJVNBUQPAIODK-UHFFFAOYSA-N
MW971.32 g/mol
LogP11.49
Rot. Bonds18

About butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione

butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione (PubChem CID 158488427) has the molecular formula C57H74N4O8Si and a molecular weight of 971.32 g/mol. Its IUPAC name is butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Namebutan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione
PubChem CID158488427
Molecular FormulaC57H74N4O8Si
Molecular Weight971.32 g/mol
Exact Mass970.53
IUPAC Namebutan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione
SMILESCC(C)(C)[Si](C)(C)OCCc1cccc2c(-c3ccccc3)c(CC(=O)O)cnc12.CCCCCC(=O)Cc1cnc2c(CCO)cccc2c1-c1ccccc1.CCCCN.O=C1CCC(=O)N1O
InChIInChI=1S/C25H31NO3Si.C24H27NO2.C4H5NO3.C4H11N/c1-25(2,3)30(4,5)29-15-14-19-12-9-13-21-23(18-10-7-6-8-11-18)20(16-22(27)28)17-26-24(19)21;1-2-3-5-12-21(27)16-20-17-25-24-19(14-15-26)11-8-13-22(24)23(20)18-9-6-4-7-10-18;6-3-1-2-4(7)5(3)8;1-2-3-4-5/h6-13,17H,14-16H2,1-5H3,(H,27,28);4,6-11,13,17,26H,2-3,5,12,14-16H2,1H3;8H,1-2H2;2-5H2,1H3
InChIKeyHIJVNBUQPAIODK-UHFFFAOYSA-N
XLogP11.49
TPSA193.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.32
LogP ≤ 511.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione (CID 158488427) is butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione is CC(C)(C)[Si](C)(C)OCCc1cccc2c(-c3ccccc3)c(CC(=O)O)cnc12.CCCCCC(=O)Cc1cnc2c(CCO)cccc2c1-c1ccccc1.CCCCN.O=C1CCC(=O)N1O.
What is the InChIKey of butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is HIJVNBUQPAIODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3Si.C24H27NO2.C4H5NO3.C4H11N/c1-25(2,3)30(4,5)29-15-14-19-12-9-13-21-23(18-10-7-6-8-11-18)20(16-22(27)28)17-26-24(19)21;1-2-3-5-12-21(27)16-20-17-25-24-19(14-15-26)11-8-13-22(24)23(20)18-9-6-4-7-10-18;6-3-1-2-4(7)5(3)8;1-2-3-4-5/h6-13,17H,14-16H2,1-5H3,(H,27,28);4,6-11,13,17,26H,2-3,5,12,14-16H2,1H3;8H,1-2H2;2-5H2,1H3.
What are the key properties of butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione?
butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 971.32 g/mol, XLogP of 11.49, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 158488427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).