2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide

C27H26N4O4 — CID 118038298

IUPAC2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide
SMILESC=CC(=O)N1C2CCC1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2
InChIInChI=1S/C27H26N4O4/c1-2-25(32)31-18-8-9-19(31)17-30(16-18)24-15-14-23(26(28)33)27(29-24)35-22-12-10-21(11-13-22)34-20-6-4-3-5-7-20/h2-7,10-15,18-19H,1,8-9,16-17H2,(H2,28,33)
InChIKeyZUKQUVNNKKPKDA-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.13
Rot. Bonds7

About 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide

2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide (PubChem CID 118038298) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide
PubChem CID118038298
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide
SMILESC=CC(=O)N1C2CCC1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2
InChIInChI=1S/C27H26N4O4/c1-2-25(32)31-18-8-9-19(31)17-30(16-18)24-15-14-23(26(28)33)27(29-24)35-22-12-10-21(11-13-22)34-20-6-4-3-5-7-20/h2-7,10-15,18-19H,1,8-9,16-17H2,(H2,28,33)
InChIKeyZUKQUVNNKKPKDA-UHFFFAOYSA-N
XLogP4.13
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.13
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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Related Compounds

BTK inhibitor 16 [PMID: 30122225]
CID 122513214
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 118038535
2-(4-Phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
CID 118038146
6-(4-Acryloylpiperazin-1-yl)-2-(4-phenoxyphenoxy)nicotinamide
CID 118038175
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
Nevirapin 2,4-Disubstituted deriv. 11g
CID 464561
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide (CID 118038298) is 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide is C=CC(=O)N1C2CCC1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2.
What is the InChIKey of 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide?
The InChIKey is ZUKQUVNNKKPKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-2-25(32)31-18-8-9-19(31)17-30(16-18)24-15-14-23(26(28)33)27(29-24)35-22-12-10-21(11-13-22)34-20-6-4-3-5-7-20/h2-7,10-15,18-19H,1,8-9,16-17H2,(H2,28,33).
What are the key properties of 2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide?
2-(4-phenoxyphenoxy)-6-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 4.13, 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-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118038298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).