2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide

C27H28N4O4 — CID 118039033

IUPAC2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)NCC1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C27H28N4O4/c1-2-25(32)29-17-19-7-6-16-31(18-19)24-15-14-23(26(28)33)27(30-24)35-22-12-10-21(11-13-22)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-18H2,(H2,28,33)(H,29,32)
InChIKeyOQTKPKMOPDOJNM-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.28
Rot. Bonds9

About 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide

2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 118039033) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID118039033
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)NCC1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C27H28N4O4/c1-2-25(32)29-17-19-7-6-16-31(18-19)24-15-14-23(26(28)33)27(30-24)35-22-12-10-21(11-13-22)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-18H2,(H2,28,33)(H,29,32)
InChIKeyOQTKPKMOPDOJNM-UHFFFAOYSA-N
XLogP4.28
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide 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 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 118039033) is 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide is C=CC(=O)NCC1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is OQTKPKMOPDOJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-2-25(32)29-17-19-7-6-16-31(18-19)24-15-14-23(26(28)33)27(30-24)35-22-12-10-21(11-13-22)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-18H2,(H2,28,33)(H,29,32).
What are the key properties of 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide?
2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118039033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).