1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one

C17H25N3O2 — CID 97386517

IUPAC1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@H]2[C@H]1CCN2Cc1cccc(C)n1
InChIInChI=1S/C17H25N3O2/c1-13-4-3-5-14(18-13)12-19-9-6-16-15(19)7-10-20(16)17(21)8-11-22-2/h3-5,15-16H,6-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyMBMVKDWSWMANAJ-JKSUJKDBSA-N
MW303.41 g/mol
LogP1.60
Rot. Bonds5

About 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one

1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one (PubChem CID 97386517) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one
PubChem CID97386517
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@H]2[C@H]1CCN2Cc1cccc(C)n1
InChIInChI=1S/C17H25N3O2/c1-13-4-3-5-14(18-13)12-19-9-6-16-15(19)7-10-20(16)17(21)8-11-22-2/h3-5,15-16H,6-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyMBMVKDWSWMANAJ-JKSUJKDBSA-N
XLogP1.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one with MolForge

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Related Compounds

1-[(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one
CID 124791983
(3aS,6aR)-N,N-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 125220159
[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97459305
(3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124794766
3-methoxy-1-[(3S)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]propan-1-one
CID 124973172
(3aS,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386512
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459159
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 102785835
(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155848378
(3aR,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124797456
7-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane
CID 131661375
(3aS,6aS)-1-[(4-methoxyphenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97377137

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one (CID 97386517) is 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one is COCCC(=O)N1CC[C@H]2[C@H]1CCN2Cc1cccc(C)n1.
What is the InChIKey of 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one?
The InChIKey is MBMVKDWSWMANAJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-4-3-5-14(18-13)12-19-9-6-16-15(19)7-10-20(16)17(21)8-11-22-2/h3-5,15-16H,6-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one?
1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one has a molecular weight of 303.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 97386517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).