6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

C27H27N3O4 — CID 118043181

IUPAC6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
SMILESCC(C)=CC(=O)C1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C27H27N3O4/c1-18(2)16-24(31)19-14-15-30(17-19)25-13-12-23(26(28)32)27(29-25)34-22-10-8-21(9-11-22)33-20-6-4-3-5-7-20/h3-13,16,19H,14-15,17H2,1-2H3,(H2,28,32)
InChIKeyLEENXRWABCFJPL-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.13
Rot. Bonds8

About 6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (PubChem CID 118043181) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
PubChem CID118043181
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
SMILESCC(C)=CC(=O)C1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C27H27N3O4/c1-18(2)16-24(31)19-14-15-30(17-19)25-13-12-23(26(28)32)27(29-25)34-22-10-8-21(9-11-22)33-20-6-4-3-5-7-20/h3-13,16,19H,14-15,17H2,1-2H3,(H2,28,32)
InChIKeyLEENXRWABCFJPL-UHFFFAOYSA-N
XLogP5.13
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
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 6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The IUPAC name of 6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (CID 118043181) is 6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide is CC(C)=CC(=O)C1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The InChIKey is LEENXRWABCFJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18(2)16-24(31)19-14-15-30(17-19)25-13-12-23(26(28)32)27(29-25)34-22-10-8-21(9-11-22)33-20-6-4-3-5-7-20/h3-13,16,19H,14-15,17H2,1-2H3,(H2,28,32).
What are the key properties of 6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 118043181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).