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

C26H26N4O4 — CID 118039156

IUPAC2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C26H26N4O4/c1-2-24(31)28-18-7-6-16-30(17-18)23-15-14-22(25(27)32)26(29-23)34-21-12-10-20(11-13-21)33-19-8-4-3-5-9-19/h2-5,8-15,18H,1,6-7,16-17H2,(H2,27,32)(H,28,31)/t18-/m1/s1
InChIKeyLHKLLQWBZWIKSR-GOSISDBHSA-N
MW458.52 g/mol
LogP4.04
Rot. Bonds8

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

2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 118039156) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide
PubChem CID118039156
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C26H26N4O4/c1-2-24(31)28-18-7-6-16-30(17-18)23-15-14-22(25(27)32)26(29-23)34-21-12-10-20(11-13-21)33-19-8-4-3-5-9-19/h2-5,8-15,18H,1,6-7,16-17H2,(H2,27,32)(H,28,31)/t18-/m1/s1
InChIKeyLHKLLQWBZWIKSR-GOSISDBHSA-N
XLogP4.04
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide (CID 118039156) is 2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide is C=CC(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is LHKLLQWBZWIKSR-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-24(31)28-18-7-6-16-30(17-18)23-15-14-22(25(27)32)26(29-23)34-21-12-10-20(11-13-21)33-19-8-4-3-5-9-19/h2-5,8-15,18H,1,6-7,16-17H2,(H2,27,32)(H,28,31)/t18-/m1/s1.
What are the key properties of 2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide?
2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenoxy)-6-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118039156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).