CID 89210393

C26H32BN3O — CID 89210393

IUPAC—
SMILES[B]c1cc(C(C)OCC2(c3ccccc3)CCN(C)CC2)c2ncn(CC3CC3)c2c1
InChIInChI=1S/C26H32BN3O/c1-19(23-14-22(27)15-24-25(23)28-18-30(24)16-20-8-9-20)31-17-26(10-12-29(2)13-11-26)21-6-4-3-5-7-21/h3-7,14-15,18-20H,8-13,16-17H2,1-2H3
InChIKeyBTSJVQSZCJMWER-UHFFFAOYSA-N
MW413.37 g/mol
LogP3.98
Rot. Bonds7

About CID 89210393

CID 89210393 (PubChem CID 89210393) has the molecular formula C26H32BN3O and a molecular weight of 413.37 g/mol.

Molecular Properties

Compound NameCID 89210393
PubChem CID89210393
Molecular FormulaC26H32BN3O
Molecular Weight413.37 g/mol
Exact Mass413.26
IUPAC Name—
SMILES[B]c1cc(C(C)OCC2(c3ccccc3)CCN(C)CC2)c2ncn(CC3CC3)c2c1
InChIInChI=1S/C26H32BN3O/c1-19(23-14-22(27)15-24-25(23)28-18-30(24)16-20-8-9-20)31-17-26(10-12-29(2)13-11-26)21-6-4-3-5-7-21/h3-7,14-15,18-20H,8-13,16-17H2,1-2H3
InChIKeyBTSJVQSZCJMWER-UHFFFAOYSA-N
XLogP3.98
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 89210393 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67402856
4-[1-[2-(cyclopropylmethyl)-5-methylindazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67402385
1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole
CID 25160969
6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole
CID 67404044
CID 89210398
CID 89210398
4-[1-(2,5-dichlorophenyl)ethoxymethyl]-4-phenylpiperidine
CID 57247335
4-[1-[3-bromo-5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67403489
5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one
CID 25161231
6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one
CID 25161229
4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67405186
2-ethoxy-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]propanamide
CID 119069555
4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
CID 90221589

Frequently Asked Questions

What is the IUPAC name of CID 89210393?
The IUPAC name of CID 89210393 (CID 89210393) is not available.
What is the SMILES notation for CID 89210393?
The canonical SMILES for CID 89210393 is [B]c1cc(C(C)OCC2(c3ccccc3)CCN(C)CC2)c2ncn(CC3CC3)c2c1.
What is the InChIKey of CID 89210393?
The InChIKey is BTSJVQSZCJMWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BN3O/c1-19(23-14-22(27)15-24-25(23)28-18-30(24)16-20-8-9-20)31-17-26(10-12-29(2)13-11-26)21-6-4-3-5-7-21/h3-7,14-15,18-20H,8-13,16-17H2,1-2H3.
What are the key properties of CID 89210393?
CID 89210393 has a molecular weight of 413.37 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89210393 is sourced from PubChem (CID 89210393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).