tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate

C26H27N7O3 — CID 170959403

IUPACtert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCc1nc(-c2ccc3ccnc(NCCc4nc5cc(C(=O)OC(C)(C)C)cnc5n4C)c3c2)no1
InChIInChI=1S/C26H27N7O3/c1-15-30-22(32-36-15)17-7-6-16-8-10-27-23(19(16)12-17)28-11-9-21-31-20-13-18(14-29-24(20)33(21)5)25(34)35-26(2,3)4/h6-8,10,12-14H,9,11H2,1-5H3,(H,27,28)
InChIKeyUNRYHCONAQVWTF-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate

tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 170959403) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID170959403
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Nametert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCc1nc(-c2ccc3ccnc(NCCc4nc5cc(C(=O)OC(C)(C)C)cnc5n4C)c3c2)no1
InChIInChI=1S/C26H27N7O3/c1-15-30-22(32-36-15)17-7-6-16-8-10-27-23(19(16)12-17)28-11-9-21-31-20-13-18(14-29-24(20)33(21)5)25(34)35-26(2,3)4/h6-8,10,12-14H,9,11H2,1-5H3,(H,27,28)
InChIKeyUNRYHCONAQVWTF-UHFFFAOYSA-N
XLogP4.48
TPSA120.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate with MolForge

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Related Compounds

6-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-5-oxo-1,6-naphthyridine-3-carboxylic acid
CID 174206356
ethyl 6-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-5-oxo-7,8-dihydro-1,6-naphthyridine-3-carboxylate
CID 170959389
tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974432
(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid
CID 171559970
ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate
CID 168974254
ethyl 2-methyl-6-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-5-oxo-7,8-dihydro-1,6-naphthyridine-3-carboxylate
CID 170959495
3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]propanamide
CID 168974547
propan-2-yl 2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 170959388
methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate
CID 168974236
N-[4-(2-fluoroethoxy)pyrazolo[1,5-a]pyrazin-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide
CID 171559924
7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 170959440
2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide
CID 174053152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate (CID 170959403) is tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate is Cc1nc(-c2ccc3ccnc(NCCc4nc5cc(C(=O)OC(C)(C)C)cnc5n4C)c3c2)no1.
What is the InChIKey of tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is UNRYHCONAQVWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-15-30-22(32-36-15)17-7-6-16-8-10-27-23(19(16)12-17)28-11-9-21-31-20-13-18(14-29-24(20)33(21)5)25(34)35-26(2,3)4/h6-8,10,12-14H,9,11H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate?
tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 485.55 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 170959403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).