CID 156648084

C28H29B3N6O3 — CID 156648084

IUPAC—
SMILES[B]C([B])([B])N1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccc(N3CC4(CCOCC4)C3)cc21
InChIInChI=1S/C28H29B3N6O3/c29-28(30,31)37-22-15-20(36-16-27(17-36)10-12-40-13-11-27)8-6-19(22)7-9-21(26(37)39)32-25(38)24-33-23(34-35-24)14-18-4-2-1-3-5-18/h1-6,8,15,21H,7,9-14,16-17H2,(H,32,38)(H,33,34,35)
InChIKeyZEVFFOSGQZLKNQ-UHFFFAOYSA-N
MW530.02 g/mol
LogP1.21
Rot. Bonds6

About CID 156648084

CID 156648084 (PubChem CID 156648084) has the molecular formula C28H29B3N6O3 and a molecular weight of 530.02 g/mol.

Molecular Properties

Compound NameCID 156648084
PubChem CID156648084
Molecular FormulaC28H29B3N6O3
Molecular Weight530.02 g/mol
Exact Mass530.26
IUPAC Name—
SMILES[B]C([B])([B])N1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccc(N3CC4(CCOCC4)C3)cc21
InChIInChI=1S/C28H29B3N6O3/c29-28(30,31)37-22-15-20(36-16-27(17-36)10-12-40-13-11-27)8-6-19(22)7-9-21(26(37)39)32-25(38)24-33-23(34-35-24)14-18-4-2-1-3-5-18/h1-6,8,15,21H,7,9-14,16-17H2,(H,32,38)(H,33,34,35)
InChIKeyZEVFFOSGQZLKNQ-UHFFFAOYSA-N
XLogP1.21
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.02
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156648084?
The IUPAC name of CID 156648084 (CID 156648084) is not available.
What is the SMILES notation for CID 156648084?
The canonical SMILES for CID 156648084 is [B]C([B])([B])N1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccc(N3CC4(CCOCC4)C3)cc21.
What is the InChIKey of CID 156648084?
The InChIKey is ZEVFFOSGQZLKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29B3N6O3/c29-28(30,31)37-22-15-20(36-16-27(17-36)10-12-40-13-11-27)8-6-19(22)7-9-21(26(37)39)32-25(38)24-33-23(34-35-24)14-18-4-2-1-3-5-18/h1-6,8,15,21H,7,9-14,16-17H2,(H,32,38)(H,33,34,35).
What are the key properties of CID 156648084?
CID 156648084 has a molecular weight of 530.02 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156648084 is sourced from PubChem (CID 156648084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).