4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one

C27H27N5O3 — CID 126700572

IUPAC4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCCC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1
InChIInChI=1S/C27H27N5O3/c1-2-24(33)30-16-6-7-19(17-30)18-31-23-14-15-29-26(28)25(23)32(27(31)34)20-10-12-22(13-11-20)35-21-8-4-3-5-9-21/h2-5,8-15,19H,1,6-7,16-18H2,(H2,28,29)
InChIKeySEHJKCMZXFTAAS-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.99
Rot. Bonds6

About 4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one

4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 126700572) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one
PubChem CID126700572
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCCC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1
InChIInChI=1S/C27H27N5O3/c1-2-24(33)30-16-6-7-19(17-30)18-31-23-14-15-29-26(28)25(23)32(27(31)34)20-10-12-22(13-11-20)35-21-8-4-3-5-9-21/h2-5,8-15,19H,1,6-7,16-18H2,(H2,28,29)
InChIKeySEHJKCMZXFTAAS-UHFFFAOYSA-N
XLogP3.99
TPSA95.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[4-[4-(dimethylamino)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 126700274
4-amino-1-[(3R)-1-(3-chloropropanoyl)piperidin-3-yl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 168956416
4-amino-1-[(3R)-1-[(2S)-2,3-dihydroxypropanoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 164557915
3-[4-amino-2-oxo-3-(4-pyridin-3-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 174910571
4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129052418
4-amino-6-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-d]pyridazin-7-one
CID 162661772
3-[4-amino-3-[4-[4-(dimethylamino)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 174798356
1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
CID 138674150
3-[4-amino-3-[4-(4-cyanophenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 174911224
2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile
CID 157070187
1-(4-phenoxyphenyl)-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-b]pyridin-2-one
CID 129032034
2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile
CID 140876731

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one (CID 126700572) is 4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCCC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1.
What is the InChIKey of 4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is SEHJKCMZXFTAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-2-24(33)30-16-6-7-19(17-30)18-31-23-14-15-29-26(28)25(23)32(27(31)34)20-10-12-22(13-11-20)35-21-8-4-3-5-9-21/h2-5,8-15,19H,1,6-7,16-18H2,(H2,28,29).
What are the key properties of 4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one?
4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 469.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 126700572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).