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

C29H32N2O3 — CID 14347354

IUPAC(2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
SMILESCOc1cccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2cccc(OC)c2)c1
InChIInChI=1S/C29H32N2O3/c1-22(9-4-10-23-11-8-18-30-21-23)31-29(32)17-7-16-28(24-12-5-14-26(19-24)33-2)25-13-6-15-27(20-25)34-3/h5-8,11-22H,4,9-10H2,1-3H3,(H,31,32)/b17-7+/t22-/m1/s1
InChIKeyLGJRNTZTLVGGIY-DVQZYHKASA-N
MW456.59 g/mol
LogP5.61
Rot. Bonds11

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

(2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide (PubChem CID 14347354) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
PubChem CID14347354
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
SMILESCOc1cccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2cccc(OC)c2)c1
InChIInChI=1S/C29H32N2O3/c1-22(9-4-10-23-11-8-18-30-21-23)31-29(32)17-7-16-28(24-12-5-14-26(19-24)33-2)25-13-6-15-27(20-25)34-3/h5-8,11-22H,4,9-10H2,1-3H3,(H,31,32)/b17-7+/t22-/m1/s1
InChIKeyLGJRNTZTLVGGIY-DVQZYHKASA-N
XLogP5.61
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.61
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(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The IUPAC name of (2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide (CID 14347354) is (2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The canonical SMILES for (2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide is COc1cccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2cccc(OC)c2)c1.
What is the InChIKey of (2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The InChIKey is LGJRNTZTLVGGIY-DVQZYHKASA-N. The full InChI is InChI=1S/C29H32N2O3/c1-22(9-4-10-23-11-8-18-30-21-23)31-29(32)17-7-16-28(24-12-5-14-26(19-24)33-2)25-13-6-15-27(20-25)34-3/h5-8,11-22H,4,9-10H2,1-3H3,(H,31,32)/b17-7+/t22-/m1/s1.
What are the key properties of (2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
(2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide has a molecular weight of 456.59 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(3-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide is sourced from PubChem (CID 14347354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).