[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone

C20H29N3O2 — CID 98759153

IUPAC[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone
SMILESO=C([C@@H]1CCCCN1Cc1ccncc1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H29N3O2/c24-20(23-13-14-25-19-7-2-1-5-17(19)23)18-6-3-4-12-22(18)15-16-8-10-21-11-9-16/h8-11,17-19H,1-7,12-15H2/t17-,18-,19+/m0/s1
InChIKeyYGHFHCNSKKSSFV-GBESFXJTSA-N
MW343.47 g/mol
LogP2.61
Rot. Bonds3

About [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone

[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone (PubChem CID 98759153) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone
PubChem CID98759153
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone
SMILESO=C([C@@H]1CCCCN1Cc1ccncc1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H29N3O2/c24-20(23-13-14-25-19-7-2-1-5-17(19)23)18-6-3-4-12-22(18)15-16-8-10-21-11-9-16/h8-11,17-19H,1-7,12-15H2/t17-,18-,19+/m0/s1
InChIKeyYGHFHCNSKKSSFV-GBESFXJTSA-N
XLogP2.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
[(3aS,6R,7aS)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124786964
1-[(4aR,8aR)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
CID 124795101
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
[1-(pyridin-4-ylmethyl)piperidin-2-yl]-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 139013163
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 131685934
[(2R)-1-benzylpiperidin-2-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone
CID 124755369
(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone
CID 124572102
4-[[2-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63386661

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone?
The IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone (CID 98759153) is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone?
The canonical SMILES for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone is O=C([C@@H]1CCCCN1Cc1ccncc1)N1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone?
The InChIKey is YGHFHCNSKKSSFV-GBESFXJTSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-20(23-13-14-25-19-7-2-1-5-17(19)23)18-6-3-4-12-22(18)15-16-8-10-21-11-9-16/h8-11,17-19H,1-7,12-15H2/t17-,18-,19+/m0/s1.
What are the key properties of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone?
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone has a molecular weight of 343.47 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone is sourced from PubChem (CID 98759153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).