CID 91322180

C26H42B2N5O2 — CID 91322180

IUPAC—
SMILESCC.CC.C[B]On1c(CN(CCN(C)B(C)O)C2CCCc3cccnc32)nc2ccccc21
InChIInChI=1S/C22H30B2N5O2.2C2H6/c1-23-31-29-19-11-5-4-10-18(19)26-21(29)16-28(15-14-27(3)24(2)30)20-12-6-8-17-9-7-13-25-22(17)20;2*1-2/h4-5,7,9-11,13,20,30H,6,8,12,14-16H2,1-3H3;2*1-2H3
InChIKeyBWISNOQHDZWFRP-UHFFFAOYSA-N
MW478.28 g/mol
LogP4.50
Rot. Bonds9

About CID 91322180

CID 91322180 (PubChem CID 91322180) has the molecular formula C26H42B2N5O2 and a molecular weight of 478.28 g/mol.

Molecular Properties

Compound NameCID 91322180
PubChem CID91322180
Molecular FormulaC26H42B2N5O2
Molecular Weight478.28 g/mol
Exact Mass478.35
IUPAC Name—
SMILESCC.CC.C[B]On1c(CN(CCN(C)B(C)O)C2CCCc3cccnc32)nc2ccccc21
InChIInChI=1S/C22H30B2N5O2.2C2H6/c1-23-31-29-19-11-5-4-10-18(19)26-21(29)16-28(15-14-27(3)24(2)30)20-12-6-8-17-9-7-13-25-22(17)20;2*1-2/h4-5,7,9-11,13,20,30H,6,8,12,14-16H2,1-3H3;2*1-2H3
InChIKeyBWISNOQHDZWFRP-UHFFFAOYSA-N
XLogP4.50
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-N-propyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525997
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 71106334
2-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]acetic acid
CID 68868531
N-methyl-N-[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11661361
N-methyl-N-[[1-[[(3S)-1-methylpiperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525984
4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile
CID 68867463
(8S)-N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 69248604
N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525976
tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate
CID 69178441
tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 69247568
3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile
CID 68871701
2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate
CID 142260721

Frequently Asked Questions

What is the IUPAC name of CID 91322180?
The IUPAC name of CID 91322180 (CID 91322180) is not available.
What is the SMILES notation for CID 91322180?
The canonical SMILES for CID 91322180 is CC.CC.C[B]On1c(CN(CCN(C)B(C)O)C2CCCc3cccnc32)nc2ccccc21.
What is the InChIKey of CID 91322180?
The InChIKey is BWISNOQHDZWFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30B2N5O2.2C2H6/c1-23-31-29-19-11-5-4-10-18(19)26-21(29)16-28(15-14-27(3)24(2)30)20-12-6-8-17-9-7-13-25-22(17)20;2*1-2/h4-5,7,9-11,13,20,30H,6,8,12,14-16H2,1-3H3;2*1-2H3.
What are the key properties of CID 91322180?
CID 91322180 has a molecular weight of 478.28 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91322180 is sourced from PubChem (CID 91322180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).