3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine

C22H21N3O2S — CID 168725174

IUPAC3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCc1cnc(-c2ccc3c(c2)COc2nc(OC4C[C@@H]5C[C@H](C4)N5)ccc2-3)s1
InChIInChI=1S/C22H21N3O2S/c1-12-10-23-22(28-12)13-2-3-18-14(6-13)11-26-21-19(18)4-5-20(25-21)27-17-8-15-7-16(9-17)24-15/h2-6,10,15-17,24H,7-9,11H2,1H3/t15-,16+,17?
InChIKeyZPBLNVONAXVSRZ-SJPCQFCGSA-N
MW391.50 g/mol
LogP4.34
Rot. Bonds3

About 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine

3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine (PubChem CID 168725174) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine
PubChem CID168725174
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCc1cnc(-c2ccc3c(c2)COc2nc(OC4C[C@@H]5C[C@H](C4)N5)ccc2-3)s1
InChIInChI=1S/C22H21N3O2S/c1-12-10-23-22(28-12)13-2-3-18-14(6-13)11-26-21-19(18)4-5-20(25-21)27-17-8-15-7-16(9-17)24-15/h2-6,10,15-17,24H,7-9,11H2,1H3/t15-,16+,17?
InChIKeyZPBLNVONAXVSRZ-SJPCQFCGSA-N
XLogP4.34
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine with MolForge

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Related Compounds

3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
CID 167503361
3-piperidin-4-yloxy-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
CID 156844692
N-methyl-N-[(1S,3S,6R)-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl]-8-(2-methyl-1,3-oxazol-5-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
CID 156844602
8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine
CID 172537126
tert-butyl 3-[(8-bromo-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172537094
(1S,5R)-7-[(5-methyl-2-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane
CID 71100410
trans-(1S,3S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine
CID 167503034
N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine
CID 167503098
8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503379
8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503304
ethane;5-methyl-2-(4-methylphenyl)-1,3-thiazole
CID 123316346
5-methyl-2-[3-(1-methylazetidin-3-yl)oxyphenyl]-1,3-thiazole
CID 150765485

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine?
The IUPAC name of 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine (CID 168725174) is 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine.
What is the SMILES notation for 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine?
The canonical SMILES for 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine is Cc1cnc(-c2ccc3c(c2)COc2nc(OC4C[C@@H]5C[C@H](C4)N5)ccc2-3)s1.
What is the InChIKey of 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine?
The InChIKey is ZPBLNVONAXVSRZ-SJPCQFCGSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-12-10-23-22(28-12)13-2-3-18-14(6-13)11-26-21-19(18)4-5-20(25-21)27-17-8-15-7-16(9-17)24-15/h2-6,10,15-17,24H,7-9,11H2,1H3/t15-,16+,17?.
What are the key properties of 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine?
3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine has a molecular weight of 391.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 168725174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).