6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride

C73H90ClN9O23 — CID 157146376

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)OC(C)=O.CCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.Cl.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C36H43N5O11.C19H18N4O2.C18H28O10.ClH/c1-23(42)48-22-33(50-25(3)44)35(52-27(5)46)34(51-26(4)45)32(49-24(2)43)21-40(6)36(47)28-13-14-31(39-17-28)20-41(18-29-11-7-9-15-37-29)19-30-12-8-10-16-38-30;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17;1-7-8-15(25-11(3)20)17(27-13(5)22)18(28-14(6)23)16(26-12(4)21)9-24-10(2)19;/h7-17,32-35H,18-22H2,1-6H3;1-11H,12-14H2,(H,24,25);15-18H,7-9H2,1-6H3;1H/t32-,33+,34+,35+;;15-,16+,17+,18+;/m0.0./s1
InChIKeyRTNDJRXJMYVDIL-CGMYDVOTSA-N
MW1497.02 g/mol
LogP6.71
Rot. Bonds36

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride

6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride (PubChem CID 157146376) has the molecular formula C73H90ClN9O23 and a molecular weight of 1497.02 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride
PubChem CID157146376
Molecular FormulaC73H90ClN9O23
Molecular Weight1497.02 g/mol
Exact Mass1495.58
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)OC(C)=O.CCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.Cl.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C36H43N5O11.C19H18N4O2.C18H28O10.ClH/c1-23(42)48-22-33(50-25(3)44)35(52-27(5)46)34(51-26(4)45)32(49-24(2)43)21-40(6)36(47)28-13-14-31(39-17-28)20-41(18-29-11-7-9-15-37-29)19-30-12-8-10-16-38-30;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17;1-7-8-15(25-11(3)20)17(27-13(5)22)18(28-14(6)23)16(26-12(4)21)9-24-10(2)19;/h7-17,32-35H,18-22H2,1-6H3;1-11H,12-14H2,(H,24,25);15-18H,7-9H2,1-6H3;1H/t32-,33+,34+,35+;;15-,16+,17+,18+;/m0.0./s1
InChIKeyRTNDJRXJMYVDIL-CGMYDVOTSA-N
XLogP6.71
TPSA404.43 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.02
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride with MolForge

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Related Compounds

6-Ethenylpyridine-3-carboxylic acid;2-(6-ethenyl-3-pyridinyl)acetic acid;(6-ethenyl-3-pyridinyl)methanamine;2-[2-[(6-ethenyl-3-pyridinyl)methylamino]-2-oxoethoxy]acetic acid;3-(6-ethenyl-3-pyridinyl)propanoic acid;2-ethenyl-5-(trifluoromethyl)pyridine-4-carboxylic acid;6-ethenyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161267007
[2,3,4,5,6-Pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
CID 56592689
[(2R,3R,4R,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
CID 56592763
6-[[[3-[Bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
CID 68839810
[(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
CID 88573803
[(2R,3R,4S,5R)-2,4,5,6-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-3-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
CID 89931697
[(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
CID 118697869
6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
CID 134274943
[(2R,3R,4R,5S)-2,4-diacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-3,5-dihydroxyhexyl] acetate
CID 134274997
[(2R,3R,4R,5S)-2,3,4-triacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-5-hydroxyhexyl] acetate
CID 139496447
benzyl 2-(3-carbamoyl-2-pyridinyl)-4-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate
CID 140816939
benzyl 2-[3-[(2S,3R,5R,6S)-1,2,3,4,5,6-hexahydroxy-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]oxycarbonyl-2-pyridinyl]pyridine-3-carboxylate
CID 141524243

Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride (CID 157146376) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)OC(C)=O.CCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.Cl.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride?
The InChIKey is RTNDJRXJMYVDIL-CGMYDVOTSA-N. The full InChI is InChI=1S/C36H43N5O11.C19H18N4O2.C18H28O10.ClH/c1-23(42)48-22-33(50-25(3)44)35(52-27(5)46)34(51-26(4)45)32(49-24(2)43)21-40(6)36(47)28-13-14-31(39-17-28)20-41(18-29-11-7-9-15-37-29)19-30-12-8-10-16-38-30;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17;1-7-8-15(25-11(3)20)17(27-13(5)22)18(28-14(6)23)16(26-12(4)21)9-24-10(2)19;/h7-17,32-35H,18-22H2,1-6H3;1-11H,12-14H2,(H,24,25);15-18H,7-9H2,1-6H3;1H/t32-,33+,34+,35+;;15-,16+,17+,18+;/m0.0./s1.
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride has a molecular weight of 1497.02 g/mol, XLogP of 6.71, 36 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]hexyl] acetate;[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyoctyl] acetate;hydrochloride is sourced from PubChem (CID 157146376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).