CID 142407175

C25H23B2N3O6 — CID 142407175

IUPAC—
SMILES[B]C1CC([B])(N2Cc3c(OCc4ccc(CN5CCOCC5=O)cc4)cccc3C2=O)C(=O)NC1=O
InChIInChI=1S/C25H23B2N3O6/c26-19-10-25(27,24(34)28-22(19)32)30-12-18-17(23(30)33)2-1-3-20(18)36-13-16-6-4-15(5-7-16)11-29-8-9-35-14-21(29)31/h1-7,19H,8-14H2,(H,28,32,34)
InChIKeyHYRKMIHOSACPMY-UHFFFAOYSA-N
MW483.10 g/mol
LogP0.45
Rot. Bonds6

About CID 142407175

CID 142407175 (PubChem CID 142407175) has the molecular formula C25H23B2N3O6 and a molecular weight of 483.10 g/mol.

Molecular Properties

Compound NameCID 142407175
PubChem CID142407175
Molecular FormulaC25H23B2N3O6
Molecular Weight483.10 g/mol
Exact Mass483.18
IUPAC Name—
SMILES[B]C1CC([B])(N2Cc3c(OCc4ccc(CN5CCOCC5=O)cc4)cccc3C2=O)C(=O)NC1=O
InChIInChI=1S/C25H23B2N3O6/c26-19-10-25(27,24(34)28-22(19)32)30-12-18-17(23(30)33)2-1-3-20(18)36-13-16-6-4-15(5-7-16)11-29-8-9-35-14-21(29)31/h1-7,19H,8-14H2,(H,28,32,34)
InChIKeyHYRKMIHOSACPMY-UHFFFAOYSA-N
XLogP0.45
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.10
LogP ≤ 50.45
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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Frequently Asked Questions

What is the IUPAC name of CID 142407175?
The IUPAC name of CID 142407175 (CID 142407175) is not available.
What is the SMILES notation for CID 142407175?
The canonical SMILES for CID 142407175 is [B]C1CC([B])(N2Cc3c(OCc4ccc(CN5CCOCC5=O)cc4)cccc3C2=O)C(=O)NC1=O.
What is the InChIKey of CID 142407175?
The InChIKey is HYRKMIHOSACPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23B2N3O6/c26-19-10-25(27,24(34)28-22(19)32)30-12-18-17(23(30)33)2-1-3-20(18)36-13-16-6-4-15(5-7-16)11-29-8-9-35-14-21(29)31/h1-7,19H,8-14H2,(H,28,32,34).
What are the key properties of CID 142407175?
CID 142407175 has a molecular weight of 483.10 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142407175 is sourced from PubChem (CID 142407175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).