1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol

C29H47N5O6 — CID 170744109

IUPAC1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
SMILESCc1cc(CNC(O)CO)c(O)c(CN2CCCNCCN(Cc3cc(C)cc(CNC(O)CO)c3O)CC2)c1
InChIInChI=1S/C29H47N5O6/c1-20-10-22(14-31-26(37)18-35)28(39)24(12-20)16-33-6-3-4-30-5-7-34(9-8-33)17-25-13-21(2)11-23(29(25)40)15-32-27(38)19-36/h10-13,26-27,30-32,35-40H,3-9,14-19H2,1-2H3
InChIKeyJYDVZMYKKNQPPT-UHFFFAOYSA-N
MW561.72 g/mol
LogP-0.19
Rot. Bonds12

About 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol

1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol (PubChem CID 170744109) has the molecular formula C29H47N5O6 and a molecular weight of 561.72 g/mol. Its IUPAC name is 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol.

Molecular Properties

Compound Name1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
PubChem CID170744109
Molecular FormulaC29H47N5O6
Molecular Weight561.72 g/mol
Exact Mass561.35
IUPAC Name1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
SMILESCc1cc(CNC(O)CO)c(O)c(CN2CCCNCCN(Cc3cc(C)cc(CNC(O)CO)c3O)CC2)c1
InChIInChI=1S/C29H47N5O6/c1-20-10-22(14-31-26(37)18-35)28(39)24(12-20)16-33-6-3-4-30-5-7-34(9-8-33)17-25-13-21(2)11-23(29(25)40)15-32-27(38)19-36/h10-13,26-27,30-32,35-40H,3-9,14-19H2,1-2H3
InChIKeyJYDVZMYKKNQPPT-UHFFFAOYSA-N
XLogP-0.19
TPSA163.95 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 5-0.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol with MolForge

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Related Compounds

1-[[3-[[9-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-4,9,16-triazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
CID 177196161
1-[[3-[[7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
CID 177196152
1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
CID 177196180
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
CID 170744074
2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide
CID 170744110
3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide
CID 170744258
2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol
CID 170744095
4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
CID 61057832
2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
CID 170349898
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
1-[(3-fluoro-2,5-dimethylphenyl)methyl]piperazine
CID 84788709
1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82498363

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol?
The IUPAC name of 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol (CID 170744109) is 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol.
What is the SMILES notation for 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol?
The canonical SMILES for 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol is Cc1cc(CNC(O)CO)c(O)c(CN2CCCNCCN(Cc3cc(C)cc(CNC(O)CO)c3O)CC2)c1.
What is the InChIKey of 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol?
The InChIKey is JYDVZMYKKNQPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O6/c1-20-10-22(14-31-26(37)18-35)28(39)24(12-20)16-33-6-3-4-30-5-7-34(9-8-33)17-25-13-21(2)11-23(29(25)40)15-32-27(38)19-36/h10-13,26-27,30-32,35-40H,3-9,14-19H2,1-2H3.
What are the key properties of 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol?
1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol has a molecular weight of 561.72 g/mol, XLogP of -0.19, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol is sourced from PubChem (CID 170744109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).