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

C32H45N5O6 — CID 177196152

IUPAC1-[[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
SMILESCc1cc(CNC(O)CO)c(O)c(CN2CCCN(Cc3cc(C)cc(CNC(O)CO)c3O)Cc3cccc(n3)C2)c1
InChIInChI=1S/C32H45N5O6/c1-21-9-23(13-33-29(40)19-38)31(42)25(11-21)15-36-7-4-8-37(18-28-6-3-5-27(17-36)35-28)16-26-12-22(2)10-24(32(26)43)14-34-30(41)20-39/h3,5-6,9-12,29-30,33-34,38-43H,4,7-8,13-20H2,1-2H3
InChIKeyISBGAMTXWSQXTC-UHFFFAOYSA-N
MW595.74 g/mol
LogP1.32
Rot. Bonds12

About 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

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 (PubChem CID 177196152) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID177196152
Molecular FormulaC32H45N5O6
Molecular Weight595.74 g/mol
Exact Mass595.34
IUPAC Name1-[[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
SMILESCc1cc(CNC(O)CO)c(O)c(CN2CCCN(Cc3cc(C)cc(CNC(O)CO)c3O)Cc3cccc(n3)C2)c1
InChIInChI=1S/C32H45N5O6/c1-21-9-23(13-33-29(40)19-38)31(42)25(11-21)15-36-7-4-8-37(18-28-6-3-5-27(17-36)35-28)16-26-12-22(2)10-24(32(26)43)14-34-30(41)20-39/h3,5-6,9-12,29-30,33-34,38-43H,4,7-8,13-20H2,1-2H3
InChIKeyISBGAMTXWSQXTC-UHFFFAOYSA-N
XLogP1.32
TPSA164.81 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 51.32
H-Bond Donors ≤ 58
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-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CNC(O)CO)c(O)c(CN2CCCN(Cc3cc(C)cc(CNC(O)CO)c3O)Cc3cccc(n3)C2)c1.
What is the InChIKey of 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?
The InChIKey is ISBGAMTXWSQXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O6/c1-21-9-23(13-33-29(40)19-38)31(42)25(11-21)15-36-7-4-8-37(18-28-6-3-5-27(17-36)35-28)16-26-12-22(2)10-24(32(26)43)14-34-30(41)20-39/h3,5-6,9-12,29-30,33-34,38-43H,4,7-8,13-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 595.74 g/mol, XLogP of 1.32, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177196152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).