[(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone

C21H26N4O3 — CID 156583777

IUPAC[(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CC[C@H]2OCCN(C(=O)c3ccn4nccc4c3)[C@@H]2C1)N1CCCC1
InChIInChI=1S/C21H26N4O3/c26-20(23-8-1-2-9-23)15-3-4-19-18(14-15)24(11-12-28-19)21(27)16-6-10-25-17(13-16)5-7-22-25/h5-7,10,13,15,18-19H,1-4,8-9,11-12,14H2/t15-,18+,19+/m0/s1
InChIKeySMDRRJVGPLZXEB-KFKAGJAMSA-N
MW382.46 g/mol
LogP1.97
Rot. Bonds2

About [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone

[(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 156583777) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID156583777
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name[(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CC[C@H]2OCCN(C(=O)c3ccn4nccc4c3)[C@@H]2C1)N1CCCC1
InChIInChI=1S/C21H26N4O3/c26-20(23-8-1-2-9-23)15-3-4-19-18(14-15)24(11-12-28-19)21(27)16-6-10-25-17(13-16)5-7-22-25/h5-7,10,13,15,18-19H,1-4,8-9,11-12,14H2/t15-,18+,19+/m0/s1
InChIKeySMDRRJVGPLZXEB-KFKAGJAMSA-N
XLogP1.97
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid
CID 163341644
(4aR,6S,8aR)-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 156586319
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
CID 95580405
pyrazolo[1,5-a]pyridin-5-yl-[2-(2H-tetrazol-5-yl)morpholin-4-yl]methanone
CID 165418573
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one
CID 166623846
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-aminopyrazolo[1,5-a]pyridin-3-yl)methanone
CID 138010926
(4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 155910826
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-6-yl)methanone
CID 94613419
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-indol-6-yl)methanone
CID 51088257
[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 97243375
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 171316896

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone (CID 156583777) is [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1CC[C@H]2OCCN(C(=O)c3ccn4nccc4c3)[C@@H]2C1)N1CCCC1.
What is the InChIKey of [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SMDRRJVGPLZXEB-KFKAGJAMSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-20(23-8-1-2-9-23)15-3-4-19-18(14-15)24(11-12-28-19)21(27)16-6-10-25-17(13-16)5-7-22-25/h5-7,10,13,15,18-19H,1-4,8-9,11-12,14H2/t15-,18+,19+/m0/s1.
What are the key properties of [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone?
[(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 382.46 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 156583777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).