(E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane

C28H37ClN4O3 — CID 142590549

About (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane

(E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane (PubChem CID 142590549) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane.

Molecular Properties

• Compound Name: (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane
• PubChem CID: 142590549
• Molecular Formula: C28H37ClN4O3
• Molecular Weight: 513.08 g/mol
• Exact Mass: 512.26
• IUPAC Name: (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane
• SMILES: CC.CCC(CC)(NC(=O)/C(C#N)=C/c1cccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1
• InChI: InChI=1S/C26H31ClN4O3.C2H6/c1-3-26(4-2,30-25(32)20(19-28)18-22-6-5-7-24(27)29-22)21-8-10-23(11-9-21)34-17-14-31-12-15-33-16-13-31;1-2/h5-11,18H,3-4,12-17H2,1-2H3,(H,30,32);1-2H3/b20-18+
• InChIKey: YDNKYNAMAZAAIV-KPJFUTMLSA-N
• XLogP: 5.21
• TPSA: 87.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.08
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane?

The IUPAC name of (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane (CID 142590549) is (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane.

What is the SMILES notation for (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane?

The canonical SMILES for (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane is CC.CCC(CC)(NC(=O)/C(C#N)=C/c1cccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1.

What is the InChIKey of (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane?

The InChIKey is YDNKYNAMAZAAIV-KPJFUTMLSA-N. The full InChI is InChI=1S/C26H31ClN4O3.C2H6/c1-3-26(4-2,30-25(32)20(19-28)18-22-6-5-7-24(27)29-22)21-8-10-23(11-9-21)34-17-14-31-12-15-33-16-13-31;1-2/h5-11,18H,3-4,12-17H2,1-2H3,(H,30,32);1-2H3/b20-18+;.

What are the key properties of (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane?

(E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane has a molecular weight of 513.08 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-chloro-2-pyridinyl)-2-cyano-N-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pentan-3-yl]prop-2-enamide;ethane is sourced from PubChem (CID 142590549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).