[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone

C16H24N4O2 — CID 98897595

IUPAC[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)c1
InChIInChI=1S/C16H24N4O2/c1-18-9-13(17-11-18)16(21)20-5-4-15-14(10-20)19(6-7-22-15)8-12-2-3-12/h9,11-12,14-15H,2-8,10H2,1H3/t14-,15-/m0/s1
InChIKeyZBYCWLURKTXOBZ-GJZGRUSLSA-N
MW304.39 g/mol
LogP0.75
Rot. Bonds3

About [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone

[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone (PubChem CID 98897595) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
PubChem CID98897595
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)c1
InChIInChI=1S/C16H24N4O2/c1-18-9-13(17-11-18)16(21)20-5-4-15-14(10-20)19(6-7-22-15)8-12-2-3-12/h9,11-12,14-15H,2-8,10H2,1H3/t14-,15-/m0/s1
InChIKeyZBYCWLURKTXOBZ-GJZGRUSLSA-N
XLogP0.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone with MolForge

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Related Compounds

[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98895616
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98895145
[4-(aminomethyl)piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 107970864
(4-hydroxypiperidin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 103817135
(3-chloro-4-methylpiperidin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 107975437
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 98896974
3-methyl-1-(1-methylimidazole-4-carbonyl)piperidine-4-carboxylic acid
CID 114278485
[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 131688439
[4-(ethylamino)-3-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 114022412
[4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 131652948
(3S)-1-(1-methylimidazole-4-carbonyl)piperidine-3-carboxylic acid
CID 107971610
[4-(ethylamino)piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 107970772

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone?
The IUPAC name of [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone (CID 98897595) is [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone is Cn1cnc(C(=O)N2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)c1.
What is the InChIKey of [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone?
The InChIKey is ZBYCWLURKTXOBZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-18-9-13(17-11-18)16(21)20-5-4-15-14(10-20)19(6-7-22-15)8-12-2-3-12/h9,11-12,14-15H,2-8,10H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone?
[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone has a molecular weight of 304.39 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 98897595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).