5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide

C22H22N5O+ — CID 155750544

IUPAC5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCc1cncc(C(=O)Nc2cccc(C(C)Nc3cnc4c(c3)[N+](C)=C4)c2)c1
InChIInChI=1S/C22H21N5O/c1-14-7-17(11-23-10-14)22(28)26-18-6-4-5-16(8-18)15(2)25-19-9-21-20(24-12-19)13-27(21)3/h4-13,15H,1-3H3,(H,26,28)/p+1
InChIKeyWEIIHBCKFWBZML-UHFFFAOYSA-O
MW372.45 g/mol
LogP3.92
Rot. Bonds5

About 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide

5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide (PubChem CID 155750544) has the molecular formula C22H22N5O+ and a molecular weight of 372.45 g/mol. Its IUPAC name is 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
PubChem CID155750544
Molecular FormulaC22H22N5O+
Molecular Weight372.45 g/mol
Exact Mass372.18
IUPAC Name5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCc1cncc(C(=O)Nc2cccc(C(C)Nc3cnc4c(c3)[N+](C)=C4)c2)c1
InChIInChI=1S/C22H21N5O/c1-14-7-17(11-23-10-14)22(28)26-18-6-4-5-16(8-18)15(2)25-19-9-21-20(24-12-19)13-27(21)3/h4-13,15H,1-3H3,(H,26,28)/p+1
InChIKeyWEIIHBCKFWBZML-UHFFFAOYSA-O
XLogP3.92
TPSA69.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

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5-methyl-N-[3-[1-(quinoxalin-2-ylamino)ethyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
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N-[3-[(1S)-1-[(5-amino-4-ethenyl-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide;molecular hydrogen
CID 155750048
N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
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N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-methylbenzamide
CID 25218459
N-[3-[(1S)-1-[[6-(4-amino-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 59331690
1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155749693
N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 136948358
CID 155750104
CID 155750104

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide (CID 155750544) is 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide is Cc1cncc(C(=O)Nc2cccc(C(C)Nc3cnc4c(c3)[N+](C)=C4)c2)c1.
What is the InChIKey of 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is WEIIHBCKFWBZML-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N5O/c1-14-7-17(11-23-10-14)22(28)26-18-6-4-5-16(8-18)15(2)25-19-9-21-20(24-12-19)13-27(21)3/h4-13,15H,1-3H3,(H,26,28)/p+1.
What are the key properties of 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155750544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).