2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one

C24H30N4O9 — CID 171127204

IUPAC2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CNCCN(CCNCc2cc(=O)c(O)co2)CCNCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C24H30N4O9/c29-19-7-16(35-13-22(19)32)10-25-1-4-28(5-2-26-11-17-8-20(30)23(33)14-36-17)6-3-27-12-18-9-21(31)24(34)15-37-18/h7-9,13-15,25-27,32-34H,1-6,10-12H2
InChIKeyGNEQVCVPALCUJL-UHFFFAOYSA-N
MW518.52 g/mol
LogP-0.37
Rot. Bonds15

About 2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one

2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one (PubChem CID 171127204) has the molecular formula C24H30N4O9 and a molecular weight of 518.52 g/mol. Its IUPAC name is 2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one
PubChem CID171127204
Molecular FormulaC24H30N4O9
Molecular Weight518.52 g/mol
Exact Mass518.20
IUPAC Name2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CNCCN(CCNCc2cc(=O)c(O)co2)CCNCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C24H30N4O9/c29-19-7-16(35-13-22(19)32)10-25-1-4-28(5-2-26-11-17-8-20(30)23(33)14-36-17)6-3-27-12-18-9-21(31)24(34)15-37-18/h7-9,13-15,25-27,32-34H,1-6,10-12H2
InChIKeyGNEQVCVPALCUJL-UHFFFAOYSA-N
XLogP-0.37
TPSA190.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 5-0.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one (CID 171127204) is 2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one is O=c1cc(CNCCN(CCNCc2cc(=O)c(O)co2)CCNCc2cc(=O)c(O)co2)occ1O.
What is the InChIKey of 2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one?
The InChIKey is GNEQVCVPALCUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O9/c29-19-7-16(35-13-22(19)32)10-25-1-4-28(5-2-26-11-17-8-20(30)23(33)14-36-17)6-3-27-12-18-9-21(31)24(34)15-37-18/h7-9,13-15,25-27,32-34H,1-6,10-12H2.
What are the key properties of 2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one?
2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one has a molecular weight of 518.52 g/mol, XLogP of -0.37, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethyl]amino]ethylamino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 171127204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).