CID 144674125

C25H21B6N3O5 — CID 144674125

IUPAC—
SMILES[B]c1cc(C([B])([B])Oc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc([B])c1C([B])([B])N1CCOCC1
InChIInChI=1S/C25H21B6N3O5/c26-16-10-13(11-17(27)21(16)24(28,29)33-6-8-38-9-7-33)25(30,31)39-19-3-1-2-14-15(19)12-34(23(14)37)18-4-5-20(35)32-22(18)36/h1-3,10-11,18H,4-9,12H2,(H,32,35,36)
InChIKeyYXXSFNAEPKNERW-UHFFFAOYSA-N
MW508.33 g/mol
LogP-2.66
Rot. Bonds6

About CID 144674125

CID 144674125 (PubChem CID 144674125) has the molecular formula C25H21B6N3O5 and a molecular weight of 508.33 g/mol.

Molecular Properties

Compound NameCID 144674125
PubChem CID144674125
Molecular FormulaC25H21B6N3O5
Molecular Weight508.33 g/mol
Exact Mass509.20
IUPAC Name—
SMILES[B]c1cc(C([B])([B])Oc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc([B])c1C([B])([B])N1CCOCC1
InChIInChI=1S/C25H21B6N3O5/c26-16-10-13(11-17(27)21(16)24(28,29)33-6-8-38-9-7-33)25(30,31)39-19-3-1-2-14-15(19)12-34(23(14)37)18-4-5-20(35)32-22(18)36/h1-3,10-11,18H,4-9,12H2,(H,32,35,36)
InChIKeyYXXSFNAEPKNERW-UHFFFAOYSA-N
XLogP-2.66
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 5-2.66
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 144674042
CID 144674042
CID 144674100
CID 144674100
CID 142407095
CID 142407095
CID 144673989
CID 144673989
CID 144674090
CID 144674090
CID 144673994
CID 144673994
CID 142407106
CID 142407106
CID 142407124
CID 142407124
CID 144674128
CID 144674128
3-[7-[[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582863
CID 144674148
CID 144674148
CID 142407081
CID 142407081

Frequently Asked Questions

What is the IUPAC name of CID 144674125?
The IUPAC name of CID 144674125 (CID 144674125) is not available.
What is the SMILES notation for CID 144674125?
The canonical SMILES for CID 144674125 is [B]c1cc(C([B])([B])Oc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc([B])c1C([B])([B])N1CCOCC1.
What is the InChIKey of CID 144674125?
The InChIKey is YXXSFNAEPKNERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21B6N3O5/c26-16-10-13(11-17(27)21(16)24(28,29)33-6-8-38-9-7-33)25(30,31)39-19-3-1-2-14-15(19)12-34(23(14)37)18-4-5-20(35)32-22(18)36/h1-3,10-11,18H,4-9,12H2,(H,32,35,36).
What are the key properties of CID 144674125?
CID 144674125 has a molecular weight of 508.33 g/mol, XLogP of -2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144674125 is sourced from PubChem (CID 144674125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).