CID 144674100

C25H22B5N3O5 — CID 144674100

IUPAC—
SMILES[B]c1cc(C([B])Oc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc([B])c1C([B])([B])N1CCOCC1
InChIInChI=1S/C25H22B5N3O5/c26-16-10-13(11-17(27)21(16)25(29,30)32-6-8-37-9-7-32)22(28)38-19-3-1-2-14-15(19)12-33(24(14)36)18-4-5-20(34)31-23(18)35/h1-3,10-11,18,22H,4-9,12H2,(H,31,34,35)
InChIKeyDCNBJIKYSGYMKW-UHFFFAOYSA-N
MW498.53 g/mol
LogP-1.94
Rot. Bonds6

About CID 144674100

CID 144674100 (PubChem CID 144674100) has the molecular formula C25H22B5N3O5 and a molecular weight of 498.53 g/mol.

Molecular Properties

Compound NameCID 144674100
PubChem CID144674100
Molecular FormulaC25H22B5N3O5
Molecular Weight498.53 g/mol
Exact Mass499.20
IUPAC Name—
SMILES[B]c1cc(C([B])Oc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc([B])c1C([B])([B])N1CCOCC1
InChIInChI=1S/C25H22B5N3O5/c26-16-10-13(11-17(27)21(16)25(29,30)32-6-8-37-9-7-32)22(28)38-19-3-1-2-14-15(19)12-33(24(14)36)18-4-5-20(34)31-23(18)35/h1-3,10-11,18,22H,4-9,12H2,(H,31,34,35)
InChIKeyDCNBJIKYSGYMKW-UHFFFAOYSA-N
XLogP-1.94
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 5-1.94
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 144674125
CID 144674125
CID 144674090
CID 144674090
CID 144674042
CID 144674042
CID 144674148
CID 144674148
CID 144673989
CID 144673989
CID 142407124
CID 142407124
CID 142407095
CID 142407095
CID 144673994
CID 144673994
CID 142407106
CID 142407106
CID 142407081
CID 142407081
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

Frequently Asked Questions

What is the IUPAC name of CID 144674100?
The IUPAC name of CID 144674100 (CID 144674100) is not available.
What is the SMILES notation for CID 144674100?
The canonical SMILES for CID 144674100 is [B]c1cc(C([B])Oc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc([B])c1C([B])([B])N1CCOCC1.
What is the InChIKey of CID 144674100?
The InChIKey is DCNBJIKYSGYMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22B5N3O5/c26-16-10-13(11-17(27)21(16)25(29,30)32-6-8-37-9-7-32)22(28)38-19-3-1-2-14-15(19)12-33(24(14)36)18-4-5-20(34)31-23(18)35/h1-3,10-11,18,22H,4-9,12H2,(H,31,34,35).
What are the key properties of CID 144674100?
CID 144674100 has a molecular weight of 498.53 g/mol, XLogP of -1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144674100 is sourced from PubChem (CID 144674100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).