2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide

C26H24N4O4 — CID 118038146

IUPAC2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
SMILESC=CC(=O)N1C2CC1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2
InChIInChI=1S/C26H24N4O4/c1-2-24(31)30-17-14-18(30)16-29(15-17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)
InChIKeyIPMRHYAYTHZDNB-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.74
Rot. Bonds7

About 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide

2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide (PubChem CID 118038146) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
PubChem CID118038146
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
SMILESC=CC(=O)N1C2CC1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2
InChIInChI=1S/C26H24N4O4/c1-2-24(31)30-17-14-18(30)16-29(15-17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)
InChIKeyIPMRHYAYTHZDNB-UHFFFAOYSA-N
XLogP3.74
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.74
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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Related Compounds

BTK inhibitor 16 [PMID: 30122225]
CID 122513214
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 118038535
6-(4-Acryloylpiperazin-1-yl)-2-(4-phenoxyphenoxy)nicotinamide
CID 118038175
6-(8-Acryloyl-3,8-diaza-bicyclo[3.2.1]oct-3-yl)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 118038298
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-phenoxy-phenylamino)-nicotinamide
CID 118038480
(R)-3-Acryloylamino-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039156
6-((R)-1-Acryloyl-pyrrolidin-3-ylamino)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 118043177
(S)-6-((1-Acryloylpyrrolidin-3-yl)amino)-2-(4-phenoxyphenoxy)nicotinamide
CID 118043226
6-((1R,4R)-5-Acryloyl-2,5-diaza-bicyclo[2.2.1]hept-2-yl)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 122513222
3-(Acryloylamino-methyl)-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039033
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenoxy]-nicotinamide
CID 118043278
6-(4-fluorophenoxy)-N-methyl-N-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carboxamide
CID 23728774

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide (CID 118038146) is 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide is C=CC(=O)N1C2CC1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2.
What is the InChIKey of 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
The InChIKey is IPMRHYAYTHZDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-2-24(31)30-17-14-18(30)16-29(15-17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32).
What are the key properties of 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide?
2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118038146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).