3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C82H72N12O8S — CID 158016318

IUPAC3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)CC1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Sc4ccccc4)cc3)c3cnccc32)C1.O=C(/C=C/c1ccccc1)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1
InChIInChI=1S/C31H26N4O3.C26H24N4O3.C25H22N4O2S/c36-30(16-11-23-7-3-1-4-8-23)33-20-18-25(22-33)35-28-17-19-32-21-29(28)34(31(35)37)24-12-14-27(15-13-24)38-26-9-5-2-6-10-26;1-2-25(31)28-16-13-20(14-17-28)29-23-12-15-27-18-24(23)30(26(29)32)19-8-10-22(11-9-19)33-21-6-4-3-5-7-21;1-2-24(30)27-15-13-19(17-27)29-22-12-14-26-16-23(22)28(25(29)31)18-8-10-21(11-9-18)32-20-6-4-3-5-7-20/h1-17,19,21,25H,18,20,22H2;2-12,15,18,20H,1,13-14,16-17H2;2-12,14,16,19H,1,13,15,17H2/b16-11+;;/t25-;;19-/m1.1/s1
InChIKeyFFMXGBKGRZYZOP-HIFQPGQASA-N
MW1385.62 g/mol
LogP14.09
Rot. Bonds16

About 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 158016318) has the molecular formula C82H72N12O8S and a molecular weight of 1385.62 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID158016318
Molecular FormulaC82H72N12O8S
Molecular Weight1385.62 g/mol
Exact Mass1384.53
IUPAC Name3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)CC1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Sc4ccccc4)cc3)c3cnccc32)C1.O=C(/C=C/c1ccccc1)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1
InChIInChI=1S/C31H26N4O3.C26H24N4O3.C25H22N4O2S/c36-30(16-11-23-7-3-1-4-8-23)33-20-18-25(22-33)35-28-17-19-32-21-29(28)34(31(35)37)24-12-14-27(15-13-24)38-26-9-5-2-6-10-26;1-2-25(31)28-16-13-20(14-17-28)29-23-12-15-27-18-24(23)30(26(29)32)19-8-10-22(11-9-19)33-21-6-4-3-5-7-21;1-2-24(30)27-15-13-19(17-27)29-22-12-14-26-16-23(22)28(25(29)31)18-8-10-21(11-9-18)32-20-6-4-3-5-7-20/h1-17,19,21,25H,18,20,22H2;2-12,15,18,20H,1,13-14,16-17H2;2-12,14,16,19H,1,13,15,17H2/b16-11+;;/t25-;;19-/m1.1/s1
InChIKeyFFMXGBKGRZYZOP-HIFQPGQASA-N
XLogP14.09
TPSA198.85 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.62
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 158016318) is 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)CC1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Sc4ccccc4)cc3)c3cnccc32)C1.O=C(/C=C/c1ccccc1)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is FFMXGBKGRZYZOP-HIFQPGQASA-N. The full InChI is InChI=1S/C31H26N4O3.C26H24N4O3.C25H22N4O2S/c36-30(16-11-23-7-3-1-4-8-23)33-20-18-25(22-33)35-28-17-19-32-21-29(28)34(31(35)37)24-12-14-27(15-13-24)38-26-9-5-2-6-10-26;1-2-25(31)28-16-13-20(14-17-28)29-23-12-15-27-18-24(23)30(26(29)32)19-8-10-22(11-9-19)33-21-6-4-3-5-7-21;1-2-24(30)27-15-13-19(17-27)29-22-12-14-26-16-23(22)28(25(29)31)18-8-10-21(11-9-18)32-20-6-4-3-5-7-20/h1-17,19,21,25H,18,20,22H2;2-12,15,18,20H,1,13-14,16-17H2;2-12,14,16,19H,1,13,15,17H2/b16-11+;;/t25-;;19-/m1.1/s1.
What are the key properties of 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 1385.62 g/mol, XLogP of 14.09, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one;3-(4-phenylsulfanylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 158016318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).