dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate

C55H73BrCs2N10O7 — CID 159955361

IUPACdicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate
SMILESBrCC1CC1.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCN(CC5CC5)C(=O)C4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCNC(=O)C4)c3)nc21.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C27H35N5O2.C23H29N5O2.C4H7Br.CH2O3.2Cs.H/c1-27(2,3)18-32-23-11-10-22(28-25(23)29(4)26(32)34)21-7-5-6-20(14-21)15-30-12-13-31(24(33)17-30)16-19-8-9-19;1-23(2,3)15-28-19-9-8-18(25-21(19)26(4)22(28)30)17-7-5-6-16(12-17)13-27-11-10-24-20(29)14-27;5-3-4-1-2-4;2-1-4-3;;;/h5-7,10-11,14,19H,8-9,12-13,15-18H2,1-4H3;5-9,12H,10-11,13-15H2,1-4H3,(H,24,29);4H,1-3H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyMPIXHFGDKJZPAP-UHFFFAOYSA-M
MW1331.97 g/mol
LogP0.23
Rot. Bonds12

About dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate

dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate (PubChem CID 159955361) has the molecular formula C55H73BrCs2N10O7 and a molecular weight of 1331.97 g/mol. Its IUPAC name is dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate.

Molecular Properties

Compound Namedicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate
PubChem CID159955361
Molecular FormulaC55H73BrCs2N10O7
Molecular Weight1331.97 g/mol
Exact Mass1330.30
IUPAC Namedicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate
SMILESBrCC1CC1.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCN(CC5CC5)C(=O)C4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCNC(=O)C4)c3)nc21.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C27H35N5O2.C23H29N5O2.C4H7Br.CH2O3.2Cs.H/c1-27(2,3)18-32-23-11-10-22(28-25(23)29(4)26(32)34)21-7-5-6-20(14-21)15-30-12-13-31(24(33)17-30)16-19-8-9-19;1-23(2,3)15-28-19-9-8-18(25-21(19)26(4)22(28)30)17-7-5-6-16(12-17)13-27-11-10-24-20(29)14-27;5-3-4-1-2-4;2-1-4-3;;;/h5-7,10-11,14,19H,8-9,12-13,15-18H2,1-4H3;5-9,12H,10-11,13-15H2,1-4H3,(H,24,29);4H,1-3H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyMPIXHFGDKJZPAP-UHFFFAOYSA-M
XLogP0.23
TPSA184.89 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001331.97
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate with MolForge

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Related Compounds

Dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride
CID 161143877
5-[3-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;cyclopropanecarboxylic acid;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;methane
CID 158045118
4-cyclopropyl-1,3-dimethyl-6-(3-methyl-2-oxo-5-phenylimidazolidin-1-yl)-3H-pyrido[2,3-b]pyrazin-2-one;4-cyclopropyl-1,3-dimethyl-6-(2-oxo-5-phenylimidazolidin-1-yl)-3H-pyrido[2,3-b]pyrazin-2-one;methane
CID 160615812
5-(2-Acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 161345765

Frequently Asked Questions

What is the IUPAC name of dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate?
The IUPAC name of dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate (CID 159955361) is dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate.
What is the SMILES notation for dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate?
The canonical SMILES for dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate is BrCC1CC1.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCN(CC5CC5)C(=O)C4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCNC(=O)C4)c3)nc21.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate?
The InChIKey is MPIXHFGDKJZPAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H35N5O2.C23H29N5O2.C4H7Br.CH2O3.2Cs.H/c1-27(2,3)18-32-23-11-10-22(28-25(23)29(4)26(32)34)21-7-5-6-20(14-21)15-30-12-13-31(24(33)17-30)16-19-8-9-19;1-23(2,3)15-28-19-9-8-18(25-21(19)26(4)22(28)30)17-7-5-6-16(12-17)13-27-11-10-24-20(29)14-27;5-3-4-1-2-4;2-1-4-3;;;/h5-7,10-11,14,19H,8-9,12-13,15-18H2,1-4H3;5-9,12H,10-11,13-15H2,1-4H3,(H,24,29);4H,1-3H2;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate?
dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate has a molecular weight of 1331.97 g/mol, XLogP of 0.23, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;bromomethylcyclopropane;5-[3-[[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate is sourced from PubChem (CID 159955361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).