CID 142407124

C25H21B4N3O6 — CID 142407124

IUPAC—
SMILES[B]c1cc(C([B])N2CCOCC2=O)ccc1C([B])([B])Oc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H21B4N3O6/c26-17-10-13(22(27)31-8-9-37-12-21(31)34)4-5-16(17)25(28,29)38-19-3-1-2-14-15(19)11-32(24(14)36)18-6-7-20(33)30-23(18)35/h1-5,10,18,22H,6-9,11-12H2,(H,30,33,35)
InChIKeyCYKBRFWJNQWCJZ-UHFFFAOYSA-N
MW502.71 g/mol
LogP-1.21
Rot. Bonds6

About CID 142407124

CID 142407124 (PubChem CID 142407124) has the molecular formula C25H21B4N3O6 and a molecular weight of 502.71 g/mol.

Molecular Properties

Compound NameCID 142407124
PubChem CID142407124
Molecular FormulaC25H21B4N3O6
Molecular Weight502.71 g/mol
Exact Mass503.18
IUPAC Name—
SMILES[B]c1cc(C([B])N2CCOCC2=O)ccc1C([B])([B])Oc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H21B4N3O6/c26-17-10-13(22(27)31-8-9-37-12-21(31)34)4-5-16(17)25(28,29)38-19-3-1-2-14-15(19)11-32(24(14)36)18-6-7-20(33)30-23(18)35/h1-5,10,18,22H,6-9,11-12H2,(H,30,33,35)
InChIKeyCYKBRFWJNQWCJZ-UHFFFAOYSA-N
XLogP-1.21
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.71
LogP ≤ 5-1.21
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 142407081
CID 142407081
CID 144673994
CID 144673994
CID 144674042
CID 144674042
CID 142407106
CID 142407106
CID 144674125
CID 144674125
CID 144673989
CID 144673989
CID 144674100
CID 144674100
3-[3-oxo-7-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135262450
CID 144674148
CID 144674148
CID 144674090
CID 144674090
3-[7-[dideuterio-[4-[dideuterio-(3-oxomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140902533

Frequently Asked Questions

What is the IUPAC name of CID 142407124?
The IUPAC name of CID 142407124 (CID 142407124) is not available.
What is the SMILES notation for CID 142407124?
The canonical SMILES for CID 142407124 is [B]c1cc(C([B])N2CCOCC2=O)ccc1C([B])([B])Oc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of CID 142407124?
The InChIKey is CYKBRFWJNQWCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21B4N3O6/c26-17-10-13(22(27)31-8-9-37-12-21(31)34)4-5-16(17)25(28,29)38-19-3-1-2-14-15(19)11-32(24(14)36)18-6-7-20(33)30-23(18)35/h1-5,10,18,22H,6-9,11-12H2,(H,30,33,35).
What are the key properties of CID 142407124?
CID 142407124 has a molecular weight of 502.71 g/mol, XLogP of -1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142407124 is sourced from PubChem (CID 142407124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).