(4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide

C27H28ClN3O2 — CID 143000885

IUPAC(4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide
SMILESCC/C=C(Cl)\C=C/CCC(=O)Nc1nc(C)c(-c2ccc(O)cc2)nc1Cc1ccccc1
InChIInChI=1S/C27H28ClN3O2/c1-3-9-22(28)12-7-8-13-25(33)31-27-24(18-20-10-5-4-6-11-20)30-26(19(2)29-27)21-14-16-23(32)17-15-21/h4-7,9-12,14-17,32H,3,8,13,18H2,1-2H3,(H,29,31,33)/b12-7-,22-9+
InChIKeyIOWWEHZQUDMPEA-DCECTTBJSA-N
MW461.99 g/mol
LogP6.56
Rot. Bonds9

About (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide

(4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide (PubChem CID 143000885) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide.

Molecular Properties

Compound Name(4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide
PubChem CID143000885
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name(4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide
SMILESCC/C=C(Cl)\C=C/CCC(=O)Nc1nc(C)c(-c2ccc(O)cc2)nc1Cc1ccccc1
InChIInChI=1S/C27H28ClN3O2/c1-3-9-22(28)12-7-8-13-25(33)31-27-24(18-20-10-5-4-6-11-20)30-26(19(2)29-27)21-14-16-23(32)17-15-21/h4-7,9-12,14-17,32H,3,8,13,18H2,1-2H3,(H,29,31,33)/b12-7-,22-9+
InChIKeyIOWWEHZQUDMPEA-DCECTTBJSA-N
XLogP6.56
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide?
The IUPAC name of (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide (CID 143000885) is (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide.
What is the SMILES notation for (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide?
The canonical SMILES for (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide is CC/C=C(Cl)\C=C/CCC(=O)Nc1nc(C)c(-c2ccc(O)cc2)nc1Cc1ccccc1.
What is the InChIKey of (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide?
The InChIKey is IOWWEHZQUDMPEA-DCECTTBJSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-3-9-22(28)12-7-8-13-25(33)31-27-24(18-20-10-5-4-6-11-20)30-26(19(2)29-27)21-14-16-23(32)17-15-21/h4-7,9-12,14-17,32H,3,8,13,18H2,1-2H3,(H,29,31,33)/b12-7-,22-9+.
What are the key properties of (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide?
(4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide has a molecular weight of 461.99 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide is sourced from PubChem (CID 143000885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).