1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol

C24H38N2O4 — CID 142554661

IUPAC1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol
SMILESC=C/C=C(\C=C)OCC(O)CN(C)C1CCN(CC(O)COC2=CCCC=C2)CC1
InChIInChI=1S/C24H38N2O4/c1-4-9-23(5-2)29-18-21(27)16-25(3)20-12-14-26(15-13-20)17-22(28)19-30-24-10-7-6-8-11-24/h4-5,7,9-11,20-22,27-28H,1-2,6,8,12-19H2,3H3/b23-9+
InChIKeyLXHBEIIYFQAIFI-NUGSKGIGSA-N
MW418.58 g/mol
LogP2.63
Rot. Bonds13

About 1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol

1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol (PubChem CID 142554661) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol
PubChem CID142554661
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol
SMILESC=C/C=C(\C=C)OCC(O)CN(C)C1CCN(CC(O)COC2=CCCC=C2)CC1
InChIInChI=1S/C24H38N2O4/c1-4-9-23(5-2)29-18-21(27)16-25(3)20-12-14-26(15-13-20)17-22(28)19-30-24-10-7-6-8-11-24/h4-5,7,9-11,20-22,27-28H,1-2,6,8,12-19H2,3H3/b23-9+
InChIKeyLXHBEIIYFQAIFI-NUGSKGIGSA-N
XLogP2.63
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol (CID 142554661) is 1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol is C=C/C=C(\C=C)OCC(O)CN(C)C1CCN(CC(O)COC2=CCCC=C2)CC1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol?
The InChIKey is LXHBEIIYFQAIFI-NUGSKGIGSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-4-9-23(5-2)29-18-21(27)16-25(3)20-12-14-26(15-13-20)17-22(28)19-30-24-10-7-6-8-11-24/h4-5,7,9-11,20-22,27-28H,1-2,6,8,12-19H2,3H3/b23-9+.
What are the key properties of 1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol?
1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol has a molecular weight of 418.58 g/mol, XLogP of 2.63, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yloxy-3-[4-[[3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-2-hydroxypropyl]-methylamino]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 142554661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).