(2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide

C30H34N2O3 — CID 14547295

IUPAC(2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide
SMILESCC[C@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C30H34N2O3/c1-4-26(10-5-8-23-9-7-21-31-22-23)32-30(33)12-6-11-29(24-13-17-27(34-2)18-14-24)25-15-19-28(35-3)20-16-25/h6-7,9,11-22,26H,4-5,8,10H2,1-3H3,(H,32,33)/b12-6+/t26-/m1/s1
InChIKeyLWZKRPZJSXUBIQ-FWSSAACNSA-N
MW470.61 g/mol
LogP6.00
Rot. Bonds12

About (2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide

(2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide (PubChem CID 14547295) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide
PubChem CID14547295
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name(2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide
SMILESCC[C@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C30H34N2O3/c1-4-26(10-5-8-23-9-7-21-31-22-23)32-30(33)12-6-11-29(24-13-17-27(34-2)18-14-24)25-15-19-28(35-3)20-16-25/h6-7,9,11-22,26H,4-5,8,10H2,1-3H3,(H,32,33)/b12-6+/t26-/m1/s1
InChIKeyLWZKRPZJSXUBIQ-FWSSAACNSA-N
XLogP6.00
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide?
The IUPAC name of (2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide (CID 14547295) is (2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide?
The canonical SMILES for (2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide is CC[C@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of (2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide?
The InChIKey is LWZKRPZJSXUBIQ-FWSSAACNSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-4-26(10-5-8-23-9-7-21-31-22-23)32-30(33)12-6-11-29(24-13-17-27(34-2)18-14-24)25-15-19-28(35-3)20-16-25/h6-7,9,11-22,26H,4-5,8,10H2,1-3H3,(H,32,33)/b12-6+/t26-/m1/s1.
What are the key properties of (2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide?
(2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide has a molecular weight of 470.61 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(4-methoxyphenyl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]penta-2,4-dienamide is sourced from PubChem (CID 14547295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).