(E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine

C27H31N8O3+ — CID 164559033

IUPAC(E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine
SMILESCOCc1c[nH]c2ncc(Oc3cnc4nc(/N=C5\C=C(C(C)(C)C)/[N+](=C6/CCOC6)N5)n(C)c4c3)cc12
InChIInChI=1S/C27H31N8O3/c1-27(2,3)22-10-23(33-35(22)17-6-7-37-15-17)31-26-32-25-21(34(26)4)9-19(13-30-25)38-18-8-20-16(14-36-5)11-28-24(20)29-12-18/h8-13H,6-7,14-15H2,1-5H3,(H,28,29)(H,30,31,32,33)/q+1/b35-17+
InChIKeyAIAKPOCBOWGCRV-XJECJHNESA-N
MW515.60 g/mol
LogP4.14
Rot. Bonds5

About (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine

(E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine (PubChem CID 164559033) has the molecular formula C27H31N8O3+ and a molecular weight of 515.60 g/mol. Its IUPAC name is (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine.

Molecular Properties

Compound Name(E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine
PubChem CID164559033
Molecular FormulaC27H31N8O3+
Molecular Weight515.60 g/mol
Exact Mass515.25
IUPAC Name(E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine
SMILESCOCc1c[nH]c2ncc(Oc3cnc4nc(/N=C5\C=C(C(C)(C)C)/[N+](=C6/CCOC6)N5)n(C)c4c3)cc12
InChIInChI=1S/C27H31N8O3/c1-27(2,3)22-10-23(33-35(22)17-6-7-37-15-17)31-26-32-25-21(34(26)4)9-19(13-30-25)38-18-8-20-16(14-36-5)11-28-24(20)29-12-18/h8-13H,6-7,14-15H2,1-5H3,(H,28,29)(H,30,31,32,33)/q+1/b35-17+
InChIKeyAIAKPOCBOWGCRV-XJECJHNESA-N
XLogP4.14
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine
CID 164558866
5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 25176838
(5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium
CID 148946012
5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine
CID 134354879
3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
CID 164559592
3-ethyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 166275142
methyl 5-[4-(oxolan-3-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 167887587
N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-3-methoxypropanamide
CID 157042131
1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
CID 167650457
4-[2-[[5-tert-butyl-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 157041892
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetohydrazide
CID 59320322
2-methyl-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine
CID 129162842

Frequently Asked Questions

What is the IUPAC name of (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine?
The IUPAC name of (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine (CID 164559033) is (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine.
What is the SMILES notation for (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine?
The canonical SMILES for (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine is COCc1c[nH]c2ncc(Oc3cnc4nc(/N=C5\C=C(C(C)(C)C)/[N+](=C6/CCOC6)N5)n(C)c4c3)cc12.
What is the InChIKey of (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine?
The InChIKey is AIAKPOCBOWGCRV-XJECJHNESA-N. The full InChI is InChI=1S/C27H31N8O3/c1-27(2,3)22-10-23(33-35(22)17-6-7-37-15-17)31-26-32-25-21(34(26)4)9-19(13-30-25)38-18-8-20-16(14-36-5)11-28-24(20)29-12-18/h8-13H,6-7,14-15H2,1-5H3,(H,28,29)(H,30,31,32,33)/q+1/b35-17+.
What are the key properties of (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine?
(E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine has a molecular weight of 515.60 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-3-tert-butyl-N-[6-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]-2-(oxolan-3-ylidene)-1H-pyrazol-2-ium-5-imine is sourced from PubChem (CID 164559033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).