1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone

C19H23N5O3 — CID 131691215

IUPAC1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CC[C@@H]3OCCN(Cc4cccnc4)[C@H]3C2)[nH]n1
InChIInChI=1S/C19H23N5O3/c1-13(25)15-9-16(22-21-15)19(26)24-6-4-18-17(12-24)23(7-8-27-18)11-14-3-2-5-20-10-14/h2-3,5,9-10,17-18H,4,6-8,11-12H2,1H3,(H,21,22)/t17-,18-/m0/s1
InChIKeyHCRPPHINNIOMQF-ROUUACIJSA-N
MW369.43 g/mol
LogP1.12
Rot. Bonds4

About 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone

1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone (PubChem CID 131691215) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone
PubChem CID131691215
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CC[C@@H]3OCCN(Cc4cccnc4)[C@H]3C2)[nH]n1
InChIInChI=1S/C19H23N5O3/c1-13(25)15-9-16(22-21-15)19(26)24-6-4-18-17(12-24)23(7-8-27-18)11-14-3-2-5-20-10-14/h2-3,5,9-10,17-18H,4,6-8,11-12H2,1H3,(H,21,22)/t17-,18-/m0/s1
InChIKeyHCRPPHINNIOMQF-ROUUACIJSA-N
XLogP1.12
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone with MolForge

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Related Compounds

[(4aR,8aR)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone
CID 124813592
(3,5-dimethylphenyl)-[4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 131680465
1-[2-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-oxoethyl]pyridin-2-one
CID 131688168
[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,2-dimethylcyclopropyl)methanone
CID 155877610
[(4aR,9aR)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
CID 98778952
1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(oxan-4-yl)ethanone
CID 155877500
(E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one
CID 155877503
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone
CID 131688050
(4aR,8aR)-6-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 125188768
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 98896817

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone (CID 131691215) is 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(C(=O)N2CC[C@@H]3OCCN(Cc4cccnc4)[C@H]3C2)[nH]n1.
What is the InChIKey of 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone?
The InChIKey is HCRPPHINNIOMQF-ROUUACIJSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-13(25)15-9-16(22-21-15)19(26)24-6-4-18-17(12-24)23(7-8-27-18)11-14-3-2-5-20-10-14/h2-3,5,9-10,17-18H,4,6-8,11-12H2,1H3,(H,21,22)/t17-,18-/m0/s1.
What are the key properties of 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone?
1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone has a molecular weight of 369.43 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 131691215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).