N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine

C52H49N14+ — CID 137157305

IUPACN-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine
SMILESCCNCc1c[n+](-c2ccc(-n3cnc(C)c3)c3nc(-c4n[nH]c5ccc(-c6cnccc6C)cc45)[nH]c23)cc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)cccc5[nH]4)c3c2)c1C
InChIInChI=1S/C52H49N14/c1-5-53-24-35-27-65(28-39(32(35)4)34-13-15-41-37(23-34)46(62-60-41)51-56-42-10-9-11-43(48(42)57-51)64-20-7-6-8-21-64)44-16-17-45(66-26-31(3)55-29-66)50-49(44)58-52(59-50)47-36-22-33(12-14-40(36)61-63-47)38-25-54-19-18-30(38)2/h9-19,22-23,25-29,53H,5-8,20-21,24H2,1-4H3,(H,56,57)(H,58,59)(H,60,62)(H,61,63)/q+1
InChIKeyYNYSXTKYSGVLRQ-UHFFFAOYSA-N
MW870.06 g/mol
LogP9.74
Rot. Bonds10

About N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine

N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine (PubChem CID 137157305) has the molecular formula C52H49N14+ and a molecular weight of 870.06 g/mol. Its IUPAC name is N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine
PubChem CID137157305
Molecular FormulaC52H49N14+
Molecular Weight870.06 g/mol
Exact Mass869.43
IUPAC NameN-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine
SMILESCCNCc1c[n+](-c2ccc(-n3cnc(C)c3)c3nc(-c4n[nH]c5ccc(-c6cnccc6C)cc45)[nH]c23)cc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)cccc5[nH]4)c3c2)c1C
InChIInChI=1S/C52H49N14/c1-5-53-24-35-27-65(28-39(32(35)4)34-13-15-41-37(23-34)46(62-60-41)51-56-42-10-9-11-43(48(42)57-51)64-20-7-6-8-21-64)44-16-17-45(66-26-31(3)55-29-66)50-49(44)58-52(59-50)47-36-22-33(12-14-40(36)61-63-47)38-25-54-19-18-30(38)2/h9-19,22-23,25-29,53H,5-8,20-21,24H2,1-4H3,(H,56,57)(H,58,59)(H,60,62)(H,61,63)/q+1
InChIKeyYNYSXTKYSGVLRQ-UHFFFAOYSA-N
XLogP9.74
TPSA164.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.06
LogP ≤ 59.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine with MolForge

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Related Compounds

Ag-24322
CID 135413565
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962
3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
US10485800, Cmpd ID FS
CID 54765268
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456078
2-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-5-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline
CID 49836646
3-(1h-Indazol-4-yl)-7-(4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 52949635
N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 135497817
N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine
CID 135497818

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine?
The IUPAC name of N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine (CID 137157305) is N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine is CCNCc1c[n+](-c2ccc(-n3cnc(C)c3)c3nc(-c4n[nH]c5ccc(-c6cnccc6C)cc45)[nH]c23)cc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)cccc5[nH]4)c3c2)c1C.
What is the InChIKey of N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine?
The InChIKey is YNYSXTKYSGVLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N14/c1-5-53-24-35-27-65(28-39(32(35)4)34-13-15-41-37(23-34)46(62-60-41)51-56-42-10-9-11-43(48(42)57-51)64-20-7-6-8-21-64)44-16-17-45(66-26-31(3)55-29-66)50-49(44)58-52(59-50)47-36-22-33(12-14-40(36)61-63-47)38-25-54-19-18-30(38)2/h9-19,22-23,25-29,53H,5-8,20-21,24H2,1-4H3,(H,56,57)(H,58,59)(H,60,62)(H,61,63)/q+1.
What are the key properties of N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine?
N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine has a molecular weight of 870.06 g/mol, XLogP of 9.74, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-1-[7-(4-methylimidazol-1-yl)-2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-3H-benzimidazol-4-yl]-5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]pyridin-1-ium-3-yl]methyl]ethanamine is sourced from PubChem (CID 137157305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).