CID 70830093

C25H26BN8O4 — CID 70830093

IUPAC—
SMILESCOc1cc2c(cc1OC)CN(c1nccc(C(=O)Nc3cnccc3-n3cc(C[B]OCN)cn3)n1)C2
InChIInChI=1S/C25H26BN8O4/c1-36-22-7-17-13-33(14-18(17)8-23(22)37-2)25-29-6-3-19(32-25)24(35)31-20-11-28-5-4-21(20)34-12-16(10-30-34)9-26-38-15-27/h3-8,10-12H,9,13-15,27H2,1-2H3,(H,31,35)
InChIKeyGVOOYNYGAZKDQS-UHFFFAOYSA-N
MW513.35 g/mol
LogP1.90
Rot. Bonds10

About CID 70830093

CID 70830093 (PubChem CID 70830093) has the molecular formula C25H26BN8O4 and a molecular weight of 513.35 g/mol.

Molecular Properties

Compound NameCID 70830093
PubChem CID70830093
Molecular FormulaC25H26BN8O4
Molecular Weight513.35 g/mol
Exact Mass513.22
IUPAC Name—
SMILESCOc1cc2c(cc1OC)CN(c1nccc(C(=O)Nc3cnccc3-n3cc(C[B]OCN)cn3)n1)C2
InChIInChI=1S/C25H26BN8O4/c1-36-22-7-17-13-33(14-18(17)8-23(22)37-2)25-29-6-3-19(32-25)24(35)31-20-11-28-5-4-21(20)34-12-16(10-30-34)9-26-38-15-27/h3-8,10-12H,9,13-15,27H2,1-2H3,(H,31,35)
InChIKeyGVOOYNYGAZKDQS-UHFFFAOYSA-N
XLogP1.90
TPSA142.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70830093?
The IUPAC name of CID 70830093 (CID 70830093) is not available.
What is the SMILES notation for CID 70830093?
The canonical SMILES for CID 70830093 is COc1cc2c(cc1OC)CN(c1nccc(C(=O)Nc3cnccc3-n3cc(C[B]OCN)cn3)n1)C2.
What is the InChIKey of CID 70830093?
The InChIKey is GVOOYNYGAZKDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BN8O4/c1-36-22-7-17-13-33(14-18(17)8-23(22)37-2)25-29-6-3-19(32-25)24(35)31-20-11-28-5-4-21(20)34-12-16(10-30-34)9-26-38-15-27/h3-8,10-12H,9,13-15,27H2,1-2H3,(H,31,35).
What are the key properties of CID 70830093?
CID 70830093 has a molecular weight of 513.35 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70830093 is sourced from PubChem (CID 70830093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).