bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one

C83H81FN12O9 — CID 158777643

IUPACbis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1.C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1.C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4F)cc3)c3cnccc32)C1
InChIInChI=1S/2C28H28N4O3.C27H25FN4O3/c2*1-4-27(33)30-16-6-8-22(18-30)32-24-14-15-29-17-25(24)31(28(32)34)21-10-12-23(13-11-21)35-26-9-5-7-19(2)20(26)3;1-3-25(33)30-15-5-7-20(17-30)32-22-13-14-29-16-23(22)31(27(32)34)19-9-11-21(12-10-19)35-24-8-4-6-18(2)26(24)28/h2*4-5,7,9-15,17,22H,1,6,8,16,18H2,2-3H3;3-4,6,8-14,16,20H,1,5,7,15,17H2,2H3/t2*22-;20-/m111/s1
InChIKeyIQRCBAWLUCMQTM-QFWYBPMCSA-N
MW1409.63 g/mol
LogP14.67
Rot. Bonds15

About bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one

bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 158777643) has the molecular formula C83H81FN12O9 and a molecular weight of 1409.63 g/mol. Its IUPAC name is bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Namebis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID158777643
Molecular FormulaC83H81FN12O9
Molecular Weight1409.63 g/mol
Exact Mass1408.62
IUPAC Namebis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1.C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1.C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4F)cc3)c3cnccc32)C1
InChIInChI=1S/2C28H28N4O3.C27H25FN4O3/c2*1-4-27(33)30-16-6-8-22(18-30)32-24-14-15-29-17-25(24)31(28(32)34)21-10-12-23(13-11-21)35-26-9-5-7-19(2)20(26)3;1-3-25(33)30-15-5-7-20(17-30)32-22-13-14-29-16-23(22)31(27(32)34)19-9-11-21(12-10-19)35-24-8-4-6-18(2)26(24)28/h2*4-5,7,9-15,17,22H,1,6,8,16,18H2,2-3H3;3-4,6,8-14,16,20H,1,5,7,15,17H2,2H3/t2*22-;20-/m111/s1
InChIKeyIQRCBAWLUCMQTM-QFWYBPMCSA-N
XLogP14.67
TPSA208.08 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.63
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 158777643) is bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1.C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1.C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4F)cc3)c3cnccc32)C1.
What is the InChIKey of bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is IQRCBAWLUCMQTM-QFWYBPMCSA-N. The full InChI is InChI=1S/2C28H28N4O3.C27H25FN4O3/c2*1-4-27(33)30-16-6-8-22(18-30)32-24-14-15-29-17-25(24)31(28(32)34)21-10-12-23(13-11-21)35-26-9-5-7-19(2)20(26)3;1-3-25(33)30-15-5-7-20(17-30)32-22-13-14-29-16-23(22)31(27(32)34)19-9-11-21(12-10-19)35-24-8-4-6-18(2)26(24)28/h2*4-5,7,9-15,17,22H,1,6,8,16,18H2,2-3H3;3-4,6,8-14,16,20H,1,5,7,15,17H2,2H3/t2*22-;20-/m111/s1.
What are the key properties of bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 1409.63 g/mol, XLogP of 14.67, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one);3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 158777643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).