CID 155750297

C22H23BN6O+ — CID 155750297

IUPAC—
SMILESCC[N+]1=Cc2ncc(NC(C)c3cccc(NC(=O)C4=CN=C(C5CC5)[B]4)c3)nc21
InChIInChI=1S/C22H22BN6O/c1-3-29-12-18-21(29)28-19(11-24-18)26-13(2)15-5-4-6-16(9-15)27-22(30)17-10-25-20(23-17)14-7-8-14/h4-6,9-14H,3,7-8H2,1-2H3,(H,27,30)/p+1
InChIKeyJSMJRKBENVFYKF-UHFFFAOYSA-O
MW398.28 g/mol
LogP3.05
Rot. Bonds7

About CID 155750297

CID 155750297 (PubChem CID 155750297) has the molecular formula C22H23BN6O+ and a molecular weight of 398.28 g/mol.

Molecular Properties

Compound NameCID 155750297
PubChem CID155750297
Molecular FormulaC22H23BN6O+
Molecular Weight398.28 g/mol
Exact Mass398.20
IUPAC Name—
SMILESCC[N+]1=Cc2ncc(NC(C)c3cccc(NC(=O)C4=CN=C(C5CC5)[B]4)c3)nc21
InChIInChI=1S/C22H22BN6O/c1-3-29-12-18-21(29)28-19(11-24-18)26-13(2)15-5-4-6-16(9-15)27-22(30)17-10-25-20(23-17)14-7-8-14/h4-6,9-14H,3,7-8H2,1-2H3,(H,27,30)/p+1
InChIKeyJSMJRKBENVFYKF-UHFFFAOYSA-O
XLogP3.05
TPSA82.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 155750488
3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 155750205
N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-6-cyclopropylpyridine-3-carboxamide
CID 155750017
4-ethoxy-3-methyl-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]benzamide
CID 175850169
1-cyclopropyl-N-[3-[(1S)-1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide
CID 175850084
6-(cyclopropylmethoxy)-N-[3-[1-[[(5E,6Z)-5-ethylidene-6-(3-methylbutylidene)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide;propane
CID 155749840
N-[3-[(1S)-1-[[6-(4-hydroxypiperidin-1-yl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide
CID 59331766
N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane
CID 155750502
5-methyl-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 175850132
5-methyl-N-[3-[(1S)-1-(pyrido[2,3-b]pyrazin-3-ylamino)ethyl]phenyl]pyridine-3-carboxamide
CID 155437884
1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide
CID 175850106
N-[3-[1-[(6-ethylpyrimidin-4-yl)amino]ethyl]phenyl]acetamide
CID 61234394

Frequently Asked Questions

What is the IUPAC name of CID 155750297?
The IUPAC name of CID 155750297 (CID 155750297) is not available.
What is the SMILES notation for CID 155750297?
The canonical SMILES for CID 155750297 is CC[N+]1=Cc2ncc(NC(C)c3cccc(NC(=O)C4=CN=C(C5CC5)[B]4)c3)nc21.
What is the InChIKey of CID 155750297?
The InChIKey is JSMJRKBENVFYKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22BN6O/c1-3-29-12-18-21(29)28-19(11-24-18)26-13(2)15-5-4-6-16(9-15)27-22(30)17-10-25-20(23-17)14-7-8-14/h4-6,9-14H,3,7-8H2,1-2H3,(H,27,30)/p+1.
What are the key properties of CID 155750297?
CID 155750297 has a molecular weight of 398.28 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155750297 is sourced from PubChem (CID 155750297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).