2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one

C20H30N2O5 — CID 89431637

IUPAC2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one
SMILESC/C=C\C(=O)/C(O)=C(\C)CN(C)CCCN(CC)Cc1occc(=O)c1O
InChIInChI=1S/C20H30N2O5/c1-5-8-16(23)19(25)15(3)13-21(4)10-7-11-22(6-2)14-18-20(26)17(24)9-12-27-18/h5,8-9,12,25-26H,6-7,10-11,13-14H2,1-4H3/b8-5-,19-15-
InChIKeyGGWBHWGUJJTDNG-SAHGEKFLSA-N
MW378.47 g/mol
LogP2.47
Rot. Bonds11

About 2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one

2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one (PubChem CID 89431637) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one
PubChem CID89431637
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one
SMILESC/C=C\C(=O)/C(O)=C(\C)CN(C)CCCN(CC)Cc1occc(=O)c1O
InChIInChI=1S/C20H30N2O5/c1-5-8-16(23)19(25)15(3)13-21(4)10-7-11-22(6-2)14-18-20(26)17(24)9-12-27-18/h5,8-9,12,25-26H,6-7,10-11,13-14H2,1-4H3/b8-5-,19-15-
InChIKeyGGWBHWGUJJTDNG-SAHGEKFLSA-N
XLogP2.47
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one (CID 89431637) is 2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one is C/C=C\C(=O)/C(O)=C(\C)CN(C)CCCN(CC)Cc1occc(=O)c1O.
What is the InChIKey of 2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The InChIKey is GGWBHWGUJJTDNG-SAHGEKFLSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-5-8-16(23)19(25)15(3)13-21(4)10-7-11-22(6-2)14-18-20(26)17(24)9-12-27-18/h5,8-9,12,25-26H,6-7,10-11,13-14H2,1-4H3/b8-5-,19-15-.
What are the key properties of 2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one?
2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one has a molecular weight of 378.47 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 89431637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).