[(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

C18H25N3O2 — CID 155877610

IUPAC[(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
SMILESCC1(C)CC1C(=O)N1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1
InChIInChI=1S/C18H25N3O2/c1-18(2)8-14(18)17(22)21-11-15-16(12-21)23-7-6-20(15)10-13-4-3-5-19-9-13/h3-5,9,14-16H,6-8,10-12H2,1-2H3/t14?,15-,16-/m0/s1
InChIKeyAKVRFWQEULVKEZ-YVZMLIKISA-N
MW315.42 g/mol
LogP1.54
Rot. Bonds3

About [(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

[(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 (PubChem CID 155877610) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155877610
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name[(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
SMILESCC1(C)CC1C(=O)N1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1
InChIInChI=1S/C18H25N3O2/c1-18(2)8-14(18)17(22)21-11-15-16(12-21)23-7-6-20(15)10-13-4-3-5-19-9-13/h3-5,9,14-16H,6-8,10-12H2,1-2H3/t14?,15-,16-/m0/s1
InChIKeyAKVRFWQEULVKEZ-YVZMLIKISA-N
XLogP1.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[(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
[(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
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 98793047
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
(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
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
(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
(4aS,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 155877501

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)CC1C(=O)N1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is AKVRFWQEULVKEZ-YVZMLIKISA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2)8-14(18)17(22)21-11-15-16(12-21)23-7-6-20(15)10-13-4-3-5-19-9-13/h3-5,9,14-16H,6-8,10-12H2,1-2H3/t14?,15-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 315.42 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155877610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).