1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol

C44H52N15O4+ — CID 123396420

IUPAC1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(NCc3nn[nH]n3)c3cnn(C(C)[n+]4ccc(CNc5cc(-c6cccc(OCC(O)CN)c6)nc6c5cnn6C(C)C)cc4)c3n2)c1
InChIInChI=1S/C44H52N15O4/c1-27(2)58-43-36(22-49-58)40(17-38(51-43)30-7-5-9-34(15-30)62-25-32(60)19-45)47-20-29-11-13-57(14-12-29)28(3)59-44-37(23-50-59)41(48-24-42-53-55-56-54-42)18-39(52-44)31-8-6-10-35(16-31)63-26-33(61)21-46-4/h5-18,22-23,27-28,32-33,46,60-61H,19-21,24-26,45H2,1-4H3,(H,47,51)(H,48,52)(H,53,54,55,56)/q+1
InChIKeyOUPCAACYWIGUDC-UHFFFAOYSA-N
MW855.00 g/mol
LogP3.84
Rot. Bonds20

About 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol

1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol (PubChem CID 123396420) has the molecular formula C44H52N15O4+ and a molecular weight of 855.00 g/mol. Its IUPAC name is 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol
PubChem CID123396420
Molecular FormulaC44H52N15O4+
Molecular Weight855.00 g/mol
Exact Mass854.43
IUPAC Name1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(NCc3nn[nH]n3)c3cnn(C(C)[n+]4ccc(CNc5cc(-c6cccc(OCC(O)CN)c6)nc6c5cnn6C(C)C)cc4)c3n2)c1
InChIInChI=1S/C44H52N15O4/c1-27(2)58-43-36(22-49-58)40(17-38(51-43)30-7-5-9-34(15-30)62-25-32(60)19-45)47-20-29-11-13-57(14-12-29)28(3)59-44-37(23-50-59)41(48-24-42-53-55-56-54-42)18-39(52-44)31-8-6-10-35(16-31)63-26-33(61)21-46-4/h5-18,22-23,27-28,32-33,46,60-61H,19-21,24-26,45H2,1-4H3,(H,47,51)(H,48,52)(H,53,54,55,56)/q+1
InChIKeyOUPCAACYWIGUDC-UHFFFAOYSA-N
XLogP3.84
TPSA240.79 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.00
LogP ≤ 53.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

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CID 138712432
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86345490
1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86345578
1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86346135
1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86687326
1-(Dimethylamino)-3-(4-(4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)phenoxy)propan-2-ol
CID 10239038
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879451
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(4-fluoro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879517
3-(3-methoxyphenyl)-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 46879518
3-(2-(4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl)pyridin-4-yl)-5-isopropoxy-1H-indazole
CID 90400705
7-[[1-[[3-(2,3-dihydro-1H-isoindol-4-yloxy)phenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 126649682

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol (CID 123396420) is 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2cc(NCc3nn[nH]n3)c3cnn(C(C)[n+]4ccc(CNc5cc(-c6cccc(OCC(O)CN)c6)nc6c5cnn6C(C)C)cc4)c3n2)c1.
What is the InChIKey of 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol?
The InChIKey is OUPCAACYWIGUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N15O4/c1-27(2)58-43-36(22-49-58)40(17-38(51-43)30-7-5-9-34(15-30)62-25-32(60)19-45)47-20-29-11-13-57(14-12-29)28(3)59-44-37(23-50-59)41(48-24-42-53-55-56-54-42)18-39(52-44)31-8-6-10-35(16-31)63-26-33(61)21-46-4/h5-18,22-23,27-28,32-33,46,60-61H,19-21,24-26,45H2,1-4H3,(H,47,51)(H,48,52)(H,53,54,55,56)/q+1.
What are the key properties of 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol?
1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol has a molecular weight of 855.00 g/mol, XLogP of 3.84, 20 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 123396420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).