CID 89198480

C26H28BN7O2 — CID 89198480

IUPAC—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCc1c[nH]c2cc(OC)ccc12
InChIInChI=1S/C26H28BN7O2/c1-36-20-7-8-21-17(15-29-23(21)14-20)9-10-28-24-22(27)16-30-25(33-24)31-18-5-4-6-19(13-18)32-26(35)34-11-2-3-12-34/h4-8,13-16,29H,2-3,9-12H2,1H3,(H,32,35)(H2,28,30,31,33)
InChIKeyXRHDMQKFIUWLSO-UHFFFAOYSA-N
MW481.37 g/mol
LogP3.79
Rot. Bonds8

About CID 89198480

CID 89198480 (PubChem CID 89198480) has the molecular formula C26H28BN7O2 and a molecular weight of 481.37 g/mol.

Molecular Properties

Compound NameCID 89198480
PubChem CID89198480
Molecular FormulaC26H28BN7O2
Molecular Weight481.37 g/mol
Exact Mass481.24
IUPAC Name—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCc1c[nH]c2cc(OC)ccc12
InChIInChI=1S/C26H28BN7O2/c1-36-20-7-8-21-17(15-29-23(21)14-20)9-10-28-24-22(27)16-30-25(33-24)31-18-5-4-6-19(13-18)32-26(35)34-11-2-3-12-34/h4-8,13-16,29H,2-3,9-12H2,1H3,(H,32,35)(H2,28,30,31,33)
InChIKeyXRHDMQKFIUWLSO-UHFFFAOYSA-N
XLogP3.79
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 89198503
CID 89198503
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4-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
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CID 135100266
N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 142900361

Frequently Asked Questions

What is the IUPAC name of CID 89198480?
The IUPAC name of CID 89198480 (CID 89198480) is not available.
What is the SMILES notation for CID 89198480?
The canonical SMILES for CID 89198480 is [B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCc1c[nH]c2cc(OC)ccc12.
What is the InChIKey of CID 89198480?
The InChIKey is XRHDMQKFIUWLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BN7O2/c1-36-20-7-8-21-17(15-29-23(21)14-20)9-10-28-24-22(27)16-30-25(33-24)31-18-5-4-6-19(13-18)32-26(35)34-11-2-3-12-34/h4-8,13-16,29H,2-3,9-12H2,1H3,(H,32,35)(H2,28,30,31,33).
What are the key properties of CID 89198480?
CID 89198480 has a molecular weight of 481.37 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89198480 is sourced from PubChem (CID 89198480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).