3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol

C58H56N11O12+ — CID 162531278

IUPAC3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol
SMILESCOc1cc(-c2nc3cc(N4CCOCC4)ccc3n2C2COC(Oc3cc(-c4nc5nc(N6CCOCC6)cc(-[n+]6cccc(-c7c(-c8nc9ccncc9n8C)cc(OC)c(O)c7O)c6)c5[nH]4)cc(OC)c3O)C2)cc(O)c1O
InChIInChI=1S/C58H55N11O12/c1-65-41-28-59-10-9-37(41)60-58(65)36-26-45(77-4)53(73)54(74)49(36)31-6-5-11-68(29-31)40-27-47(67-14-18-79-19-15-67)62-56-50(40)63-55(64-56)32-21-44(76-3)52(72)46(22-32)81-48-25-35(30-80-48)69-39-8-7-34(66-12-16-78-17-13-66)24-38(39)61-57(69)33-20-42(70)51(71)43(23-33)75-2/h5-11,20-24,26-29,35,48H,12-19,25,30H2,1-4H3,(H5-,59,60,61,62,63,64,70,71,72,73,74)/p+1
InChIKeyZPZAENXVEJNTPP-UHFFFAOYSA-O
MW1099.15 g/mol
LogP7.13
Rot. Bonds13

About 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol

3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol (PubChem CID 162531278) has the molecular formula C58H56N11O12+ and a molecular weight of 1099.15 g/mol. Its IUPAC name is 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol
PubChem CID162531278
Molecular FormulaC58H56N11O12+
Molecular Weight1099.15 g/mol
Exact Mass1098.41
IUPAC Name3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol
SMILESCOc1cc(-c2nc3cc(N4CCOCC4)ccc3n2C2COC(Oc3cc(-c4nc5nc(N6CCOCC6)cc(-[n+]6cccc(-c7c(-c8nc9ccncc9n8C)cc(OC)c(O)c7O)c6)c5[nH]4)cc(OC)c3O)C2)cc(O)c1O
InChIInChI=1S/C58H55N11O12/c1-65-41-28-59-10-9-37(41)60-58(65)36-26-45(77-4)53(73)54(74)49(36)31-6-5-11-68(29-31)40-27-47(67-14-18-79-19-15-67)62-56-50(40)63-55(64-56)32-21-44(76-3)52(72)46(22-32)81-48-25-35(30-80-48)69-39-8-7-34(66-12-16-78-17-13-66)24-38(39)61-57(69)33-20-42(70)51(71)43(23-33)75-2/h5-11,20-24,26-29,35,48H,12-19,25,30H2,1-4H3,(H5-,59,60,61,62,63,64,70,71,72,73,74)/p+1
InChIKeyZPZAENXVEJNTPP-UHFFFAOYSA-O
XLogP7.13
TPSA266.22 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001099.15
LogP ≤ 57.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 71592087
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 71592169
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 71592166
(3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 58160586
(3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 58160619
(3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 58160635
(3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 88975157
(3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 88975160
(3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 88975161
(3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 88975191
(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 88977227
(2S,3S,6R)-5-amino-2-(aminomethyl)-6-[[(2S,4S,5S)-5-[(1R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-3-yl]methyl]oxane-3,4-diol
CID 122691414

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol?
The IUPAC name of 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol (CID 162531278) is 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol.
What is the SMILES notation for 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol?
The canonical SMILES for 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol is COc1cc(-c2nc3cc(N4CCOCC4)ccc3n2C2COC(Oc3cc(-c4nc5nc(N6CCOCC6)cc(-[n+]6cccc(-c7c(-c8nc9ccncc9n8C)cc(OC)c(O)c7O)c6)c5[nH]4)cc(OC)c3O)C2)cc(O)c1O.
What is the InChIKey of 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol?
The InChIKey is ZPZAENXVEJNTPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H55N11O12/c1-65-41-28-59-10-9-37(41)60-58(65)36-26-45(77-4)53(73)54(74)49(36)31-6-5-11-68(29-31)40-27-47(67-14-18-79-19-15-67)62-56-50(40)63-55(64-56)32-21-44(76-3)52(72)46(22-32)81-48-25-35(30-80-48)69-39-8-7-34(66-12-16-78-17-13-66)24-38(39)61-57(69)33-20-42(70)51(71)43(23-33)75-2/h5-11,20-24,26-29,35,48H,12-19,25,30H2,1-4H3,(H5-,59,60,61,62,63,64,70,71,72,73,74)/p+1.
What are the key properties of 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol?
3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol has a molecular weight of 1099.15 g/mol, XLogP of 7.13, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[3-[4-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-morpholin-4-ylbenzimidazol-1-yl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl]pyridin-1-ium-3-yl]-6-methoxy-4-(3-methylimidazo[4,5-c]pyridin-2-yl)benzene-1,2-diol is sourced from PubChem (CID 162531278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).