tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate

C22H30N4O3 — CID 170734608

IUPACtert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2ccnc3nc(C4CCOCC4)[nH]c23)CC1
InChIInChI=1S/C22H30N4O3/c1-22(2,3)29-21(27)26-11-4-5-15(7-12-26)17-6-10-23-20-18(17)24-19(25-20)16-8-13-28-14-9-16/h5-6,10,16H,4,7-9,11-14H2,1-3H3,(H,23,24,25)
InChIKeyAXHLXJBGPKUQMH-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 170734608) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID170734608
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2ccnc3nc(C4CCOCC4)[nH]c23)CC1
InChIInChI=1S/C22H30N4O3/c1-22(2,3)29-21(27)26-11-4-5-15(7-12-26)17-6-10-23-20-18(17)24-19(25-20)16-8-13-28-14-9-16/h5-6,10,16H,4,7-9,11-14H2,1-3H3,(H,23,24,25)
InChIKeyAXHLXJBGPKUQMH-UHFFFAOYSA-N
XLogP4.27
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate 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

tert-butyl 2-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170734174
tert-butyl 3-[7-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 174181840
tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 22308646
tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate
CID 175994365
tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 170734136
7-(2-methylpiperidin-4-yl)-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine;hydrochloride
CID 174173990
tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537516
[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(2,2,2-trifluoroethyl)phenyl]methanone
CID 170734267
tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate
CID 175994299
tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate
CID 160757566
tert-butyl 4-(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
CID 136881552
tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 136631475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 170734608) is tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2ccnc3nc(C4CCOCC4)[nH]c23)CC1.
What is the InChIKey of tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is AXHLXJBGPKUQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-22(2,3)29-21(27)26-11-4-5-15(7-12-26)17-6-10-23-20-18(17)24-19(25-20)16-8-13-28-14-9-16/h5-6,10,16H,4,7-9,11-14H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 170734608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).