8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide

C31H33N5O3 — CID 141475930

IUPAC8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCC(c2cccn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nc23)CC1
InChIInChI=1S/C31H33N5O3/c1-34(2)18-7-11-27(37)35-20-16-22(17-21-35)26-10-6-19-36-29(30(32)38)28(33-31(26)36)23-12-14-25(15-13-23)39-24-8-4-3-5-9-24/h3-15,19,22H,16-18,20-21H2,1-2H3,(H2,32,38)/b11-7+
InChIKeyRVJJQDDVNLFJPD-YRNVUSSQSA-N
MW523.64 g/mol
LogP4.72
Rot. Bonds8

About 8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide

8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 141475930) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID141475930
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCC(c2cccn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nc23)CC1
InChIInChI=1S/C31H33N5O3/c1-34(2)18-7-11-27(37)35-20-16-22(17-21-35)26-10-6-19-36-29(30(32)38)28(33-31(26)36)23-12-14-25(15-13-23)39-24-8-4-3-5-9-24/h3-15,19,22H,16-18,20-21H2,1-2H3,(H2,32,38)/b11-7+
InChIKeyRVJJQDDVNLFJPD-YRNVUSSQSA-N
XLogP4.72
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.72
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

7-[1-(2-methylbut-3-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 166949214
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806
(E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 162674539
2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 166949394
1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 154154764
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
2-(4-phenoxyphenyl)-7-(1-prop-2-ynoylpyrrolidin-3-yl)-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 164628847
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide
CID 118114889
4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
CID 146011610
1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 66687310
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 78006688

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide (CID 141475930) is 8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide is CN(C)C/C=C/C(=O)N1CCC(c2cccn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nc23)CC1.
What is the InChIKey of 8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is RVJJQDDVNLFJPD-YRNVUSSQSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-34(2)18-7-11-27(37)35-20-16-22(17-21-35)26-10-6-19-36-29(30(32)38)28(33-31(26)36)23-12-14-25(15-13-23)39-24-8-4-3-5-9-24/h3-15,19,22H,16-18,20-21H2,1-2H3,(H2,32,38)/b11-7+.
What are the key properties of 8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide?
8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 141475930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).