1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one

C83H79N13O9 — CID 158942480

IUPAC1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCCC1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2cnccc21.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cncc(C)c32)C1.[C-]#[N+]/C(=C/C(C)(C)C)C(=O)N1CCCC1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2cnccc21
InChIInChI=1S/C31H31N5O3.2C26H24N4O3/c1-31(2,3)19-26(32-4)29(37)34-18-8-9-23(34)21-35-27-16-17-33-20-28(27)36(30(35)38)22-12-14-25(15-13-22)39-24-10-6-5-7-11-24;1-3-24(31)28-14-13-20(17-28)30-25-18(2)15-27-16-23(25)29(26(30)32)19-9-11-22(12-10-19)33-21-7-5-4-6-8-21;1-2-25(31)28-16-6-7-20(28)18-29-23-14-15-27-17-24(23)30(26(29)32)19-10-12-22(13-11-19)33-21-8-4-3-5-9-21/h5-7,10-17,19-20,23H,8-9,18,21H2,1-3H3;3-12,15-16,20H,1,13-14,17H2,2H3;2-5,8-15,17,20H,1,6-7,16,18H2/b26-19+;;/t;20-;/m.1./s1
InChIKeyJKKQPIGGBBHWCD-IWAINNNHSA-N
MW1402.63 g/mol
LogP14.22
Rot. Bonds17

About 1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one

1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 158942480) has the molecular formula C83H79N13O9 and a molecular weight of 1402.63 g/mol. Its IUPAC name is 1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one
PubChem CID158942480
Molecular FormulaC83H79N13O9
Molecular Weight1402.63 g/mol
Exact Mass1401.61
IUPAC Name1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCCC1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2cnccc21.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cncc(C)c32)C1.[C-]#[N+]/C(=C/C(C)(C)C)C(=O)N1CCCC1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2cnccc21
InChIInChI=1S/C31H31N5O3.2C26H24N4O3/c1-31(2,3)19-26(32-4)29(37)34-18-8-9-23(34)21-35-27-16-17-33-20-28(27)36(30(35)38)22-12-14-25(15-13-22)39-24-10-6-5-7-11-24;1-3-24(31)28-14-13-20(17-28)30-25-18(2)15-27-16-23(25)29(26(30)32)19-9-11-22(12-10-19)33-21-7-5-4-6-8-21;1-2-25(31)28-16-6-7-20(28)18-29-23-14-15-27-17-24(23)30(26(29)32)19-10-12-22(13-11-19)33-21-8-4-3-5-9-21/h5-7,10-17,19-20,23H,8-9,18,21H2,1-3H3;3-12,15-16,20H,1,13-14,17H2,2H3;2-5,8-15,17,20H,1,6-7,16,18H2/b26-19+;;/t;20-;/m.1./s1
InChIKeyJKKQPIGGBBHWCD-IWAINNNHSA-N
XLogP14.22
TPSA212.44 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.63
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one (CID 158942480) is 1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCCC1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2cnccc21.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cncc(C)c32)C1.[C-]#[N+]/C(=C/C(C)(C)C)C(=O)N1CCCC1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2cnccc21.
What is the InChIKey of 1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is JKKQPIGGBBHWCD-IWAINNNHSA-N. The full InChI is InChI=1S/C31H31N5O3.2C26H24N4O3/c1-31(2,3)19-26(32-4)29(37)34-18-8-9-23(34)21-35-27-16-17-33-20-28(27)36(30(35)38)22-12-14-25(15-13-22)39-24-10-6-5-7-11-24;1-3-24(31)28-14-13-20(17-28)30-25-18(2)15-27-16-23(25)29(26(30)32)19-9-11-22(12-10-19)33-21-7-5-4-6-8-21;1-2-25(31)28-16-6-7-20(28)18-29-23-14-15-27-17-24(23)30(26(29)32)19-10-12-22(13-11-19)33-21-8-4-3-5-9-21/h5-7,10-17,19-20,23H,8-9,18,21H2,1-3H3;3-12,15-16,20H,1,13-14,17H2,2H3;2-5,8-15,17,20H,1,6-7,16,18H2/b26-19+;;/t;20-;/m.1./s1.
What are the key properties of 1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one?
1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 1402.63 g/mol, XLogP of 14.22, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(E)-2-isocyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one;7-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 158942480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).