CID 142407095

C25H19B6N3O6 — CID 142407095

IUPAC—
SMILES[B]c1cc(C([B])([B])N2CCOCC2=O)cc([B])c1C([B])([B])Oc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H19B6N3O6/c26-15-8-12(24(28,29)34-6-7-39-11-20(34)36)9-16(27)21(15)25(30,31)40-18-3-1-2-13-14(18)10-33(23(13)38)17-4-5-19(35)32-22(17)37/h1-3,8-9,17H,4-7,10-11H2,(H,32,35,37)
InChIKeyJXYBVQDALSKTPP-UHFFFAOYSA-N
MW522.31 g/mol
LogP-3.13
Rot. Bonds6

About CID 142407095

CID 142407095 (PubChem CID 142407095) has the molecular formula C25H19B6N3O6 and a molecular weight of 522.31 g/mol.

Molecular Properties

Compound NameCID 142407095
PubChem CID142407095
Molecular FormulaC25H19B6N3O6
Molecular Weight522.31 g/mol
Exact Mass523.18
IUPAC Name—
SMILES[B]c1cc(C([B])([B])N2CCOCC2=O)cc([B])c1C([B])([B])Oc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H19B6N3O6/c26-15-8-12(24(28,29)34-6-7-39-11-20(34)36)9-16(27)21(15)25(30,31)40-18-3-1-2-13-14(18)10-33(23(13)38)17-4-5-19(35)32-22(17)37/h1-3,8-9,17H,4-7,10-11H2,(H,32,35,37)
InChIKeyJXYBVQDALSKTPP-UHFFFAOYSA-N
XLogP-3.13
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.31
LogP ≤ 5-3.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 142407106
CID 142407106
CID 144674125
CID 144674125
CID 144673989
CID 144673989
CID 142407124
CID 142407124
CID 144674042
CID 144674042
CID 144673994
CID 144673994
CID 144674100
CID 144674100
CID 144674090
CID 144674090
CID 142407081
CID 142407081
3-[3-oxo-7-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135262450
3-[7-[dideuterio-[4-[dideuterio-(3-oxomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140902533
3-[7-[[3,5-dideuterio-4-[(3-oxomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140902583

Frequently Asked Questions

What is the IUPAC name of CID 142407095?
The IUPAC name of CID 142407095 (CID 142407095) is not available.
What is the SMILES notation for CID 142407095?
The canonical SMILES for CID 142407095 is [B]c1cc(C([B])([B])N2CCOCC2=O)cc([B])c1C([B])([B])Oc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of CID 142407095?
The InChIKey is JXYBVQDALSKTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19B6N3O6/c26-15-8-12(24(28,29)34-6-7-39-11-20(34)36)9-16(27)21(15)25(30,31)40-18-3-1-2-13-14(18)10-33(23(13)38)17-4-5-19(35)32-22(17)37/h1-3,8-9,17H,4-7,10-11H2,(H,32,35,37).
What are the key properties of CID 142407095?
CID 142407095 has a molecular weight of 522.31 g/mol, XLogP of -3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142407095 is sourced from PubChem (CID 142407095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).