(4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C16H21N3O — CID 95576057

IUPAC(4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESc1ccn2cc(CN3CCO[C@@H]4CCCC[C@@H]43)nc2c1
InChIInChI=1S/C16H21N3O/c1-2-6-15-14(5-1)18(9-10-20-15)11-13-12-19-8-4-3-7-16(19)17-13/h3-4,7-8,12,14-15H,1-2,5-6,9-11H2/t14-,15+/m0/s1
InChIKeySQHYMKAOKHXFPC-LSDHHAIUSA-N
MW271.36 g/mol
LogP2.48
Rot. Bonds2

About (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 95576057) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID95576057
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESc1ccn2cc(CN3CCO[C@@H]4CCCC[C@@H]43)nc2c1
InChIInChI=1S/C16H21N3O/c1-2-6-15-14(5-1)18(9-10-20-15)11-13-12-19-8-4-3-7-16(19)17-13/h3-4,7-8,12,14-15H,1-2,5-6,9-11H2/t14-,15+/m0/s1
InChIKeySQHYMKAOKHXFPC-LSDHHAIUSA-N
XLogP2.48
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 95173777
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
2-[[4-(oxan-2-ylmethyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 134011249
[(2R)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 62736748
(4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94414210
N-[[1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-2-yl]methyl]ethanamine
CID 62580932
methyl 1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62025948
1-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)morpholin-2-yl]ethanamine
CID 115314933
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 92817222
2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 7039929
1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 62918360
2-[(2,6-dimethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine bromide
CID 53347072

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 95576057) is (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is c1ccn2cc(CN3CCO[C@@H]4CCCC[C@@H]43)nc2c1.
What is the InChIKey of (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is SQHYMKAOKHXFPC-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-6-15-14(5-1)18(9-10-20-15)11-13-12-19-8-4-3-7-16(19)17-13/h3-4,7-8,12,14-15H,1-2,5-6,9-11H2/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 271.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 95576057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).