2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium

C21H28N2O6Y-2 — CID 58083650

IUPAC2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium
SMILES[CH2-]CN(CCCCCN(C[CH2-])Cc1occc(=O)c1O)Cc1occc(=O)c1O.[Y]
InChIInChI=1S/C21H28N2O6.Y/c1-3-22(14-18-20(26)16(24)8-12-28-18)10-6-5-7-11-23(4-2)15-19-21(27)17(25)9-13-29-19;/h8-9,12-13,26-27H,1-7,10-11,14-15H2;/q-2;
InChIKeyOZBRXWGYRVBWPD-UHFFFAOYSA-N
MW493.37 g/mol
LogP2.14
Rot. Bonds12

About 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium

2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium (PubChem CID 58083650) has the molecular formula C21H28N2O6Y-2 and a molecular weight of 493.37 g/mol. Its IUPAC name is 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium.

Molecular Properties

Compound Name2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium
PubChem CID58083650
Molecular FormulaC21H28N2O6Y-2
Molecular Weight493.37 g/mol
Exact Mass493.10
IUPAC Name2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium
SMILES[CH2-]CN(CCCCCN(C[CH2-])Cc1occc(=O)c1O)Cc1occc(=O)c1O.[Y]
InChIInChI=1S/C21H28N2O6.Y/c1-3-22(14-18-20(26)16(24)8-12-28-18)10-6-5-7-11-23(4-2)15-19-21(27)17(25)9-13-29-19;/h8-9,12-13,26-27H,1-7,10-11,14-15H2;/q-2;
InChIKeyOZBRXWGYRVBWPD-UHFFFAOYSA-N
XLogP2.14
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium with MolForge

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Related Compounds

5-hydroxy-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 71685911
3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one
CID 46215044
3-Hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46200934
2-[[Ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 46214886
3-Hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46214887
3-Hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one
CID 46215041
3-Hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one
CID 46215043
3-Hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one
CID 46215212
3-Hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one
CID 46215213
3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one
CID 46215214
3-Hydroxy-2-[[16-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyran-4-one
CID 46215215
2-[[Hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 58083652

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium?
The IUPAC name of 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium (CID 58083650) is 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium.
What is the SMILES notation for 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium?
The canonical SMILES for 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium is [CH2-]CN(CCCCCN(C[CH2-])Cc1occc(=O)c1O)Cc1occc(=O)c1O.[Y].
What is the InChIKey of 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium?
The InChIKey is OZBRXWGYRVBWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6.Y/c1-3-22(14-18-20(26)16(24)8-12-28-18)10-6-5-7-11-23(4-2)15-19-21(27)17(25)9-13-29-19;/h8-9,12-13,26-27H,1-7,10-11,14-15H2;/q-2;.
What are the key properties of 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium?
2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium has a molecular weight of 493.37 g/mol, XLogP of 2.14, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium is sourced from PubChem (CID 58083650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).