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

C21H32N2O5 — CID 89060834

IUPAC2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
SMILESC/C=C\C(=O)/C(O)=C(\C)CN(CC)CCCN(CC)Cc1occc(=O)c1O
InChIInChI=1S/C21H32N2O5/c1-5-9-17(24)20(26)16(4)14-22(6-2)11-8-12-23(7-3)15-19-21(27)18(25)10-13-28-19/h5,9-10,13,26-27H,6-8,11-12,14-15H2,1-4H3/b9-5-,20-16-
InChIKeyCNQSLKTVPUPIFZ-WLMCRFGNSA-N
MW392.50 g/mol
LogP2.86
Rot. Bonds12

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

2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one (PubChem CID 89060834) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
PubChem CID89060834
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
SMILESC/C=C\C(=O)/C(O)=C(\C)CN(CC)CCCN(CC)Cc1occc(=O)c1O
InChIInChI=1S/C21H32N2O5/c1-5-9-17(24)20(26)16(4)14-22(6-2)11-8-12-23(7-3)15-19-21(27)18(25)10-13-28-19/h5,9-10,13,26-27H,6-8,11-12,14-15H2,1-4H3/b9-5-,20-16-
InChIKeyCNQSLKTVPUPIFZ-WLMCRFGNSA-N
XLogP2.86
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.86
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-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one (CID 89060834) is 2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one is C/C=C\C(=O)/C(O)=C(\C)CN(CC)CCCN(CC)Cc1occc(=O)c1O.
What is the InChIKey of 2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The InChIKey is CNQSLKTVPUPIFZ-WLMCRFGNSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-5-9-17(24)20(26)16(4)14-22(6-2)11-8-12-23(7-3)15-19-21(27)18(25)10-13-28-19/h5,9-10,13,26-27H,6-8,11-12,14-15H2,1-4H3/b9-5-,20-16-.
What are the key properties of 2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one has a molecular weight of 392.50 g/mol, XLogP of 2.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 89060834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).