CID 142407106

C25H17B8N3O6 — CID 142407106

IUPAC—
SMILES[B]c1c([B])c(C([B])([B])N2CCOCC2=O)c([B])c([B])c1C([B])([B])Oc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H17B8N3O6/c26-18-16(24(30,31)36-6-7-41-9-15(36)38)19(27)21(29)17(20(18)28)25(32,33)42-13-3-1-2-10-11(13)8-35(23(10)40)12-4-5-14(37)34-22(12)39/h1-3,12H,4-9H2,(H,34,37,39)
InChIKeyNUGBPOXREAOWNB-UHFFFAOYSA-N
MW541.92 g/mol
LogP-5.54
Rot. Bonds6

About CID 142407106

CID 142407106 (PubChem CID 142407106) has the molecular formula C25H17B8N3O6 and a molecular weight of 541.92 g/mol.

Molecular Properties

Compound NameCID 142407106
PubChem CID142407106
Molecular FormulaC25H17B8N3O6
Molecular Weight541.92 g/mol
Exact Mass543.19
IUPAC Name—
SMILES[B]c1c([B])c(C([B])([B])N2CCOCC2=O)c([B])c([B])c1C([B])([B])Oc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H17B8N3O6/c26-18-16(24(30,31)36-6-7-41-9-15(36)38)19(27)21(29)17(20(18)28)25(32,33)42-13-3-1-2-10-11(13)8-35(23(10)40)12-4-5-14(37)34-22(12)39/h1-3,12H,4-9H2,(H,34,37,39)
InChIKeyNUGBPOXREAOWNB-UHFFFAOYSA-N
XLogP-5.54
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.92
LogP ≤ 5-5.54
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 142407095
CID 142407095
CID 144674125
CID 144674125
CID 144673989
CID 144673989
CID 142407124
CID 142407124
CID 144674042
CID 144674042
CID 144673994
CID 144673994
3-[3-oxo-7-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135262450
CID 144674100
CID 144674100
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
CID 144674090
CID 144674090
CID 142407081
CID 142407081

Frequently Asked Questions

What is the IUPAC name of CID 142407106?
The IUPAC name of CID 142407106 (CID 142407106) is not available.
What is the SMILES notation for CID 142407106?
The canonical SMILES for CID 142407106 is [B]c1c([B])c(C([B])([B])N2CCOCC2=O)c([B])c([B])c1C([B])([B])Oc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of CID 142407106?
The InChIKey is NUGBPOXREAOWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17B8N3O6/c26-18-16(24(30,31)36-6-7-41-9-15(36)38)19(27)21(29)17(20(18)28)25(32,33)42-13-3-1-2-10-11(13)8-35(23(10)40)12-4-5-14(37)34-22(12)39/h1-3,12H,4-9H2,(H,34,37,39).
What are the key properties of CID 142407106?
CID 142407106 has a molecular weight of 541.92 g/mol, XLogP of -5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142407106 is sourced from PubChem (CID 142407106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).