2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine

C17H28N4O — CID 97458886

IUPAC2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
SMILESCOc1ncccc1CN1CC[C@H]2[C@@H]1CCN2CCN(C)C
InChIInChI=1S/C17H28N4O/c1-19(2)11-12-20-9-6-16-15(20)7-10-21(16)13-14-5-4-8-18-17(14)22-3/h4-5,8,15-16H,6-7,9-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyRHBSKZYEZKBUBK-HOTGVXAUSA-N
MW304.44 g/mol
LogP1.30
Rot. Bonds6

About 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine

2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine (PubChem CID 97458886) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
PubChem CID97458886
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
SMILESCOc1ncccc1CN1CC[C@H]2[C@@H]1CCN2CCN(C)C
InChIInChI=1S/C17H28N4O/c1-19(2)11-12-20-9-6-16-15(20)7-10-21(16)13-14-5-4-8-18-17(14)22-3/h4-5,8,15-16H,6-7,9-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyRHBSKZYEZKBUBK-HOTGVXAUSA-N
XLogP1.30
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

(3aS,6aR)-4-[(2-methoxy-3-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124789644
(3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 124789131
1-[(2-methoxy-3-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502539
1-[1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114338611
(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124795449
3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine
CID 80676486
1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
CID 22678407
4-(4-methoxyphenyl)-1-[(2-methoxy-3-pyridinyl)methyl]-2-methylpiperazine
CID 131944864
N-[(2-methoxy-3-pyridinyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515582
1-[(2-methoxy-3-pyridinyl)methyl]piperazine
CID 22032016
1-acetyl-N-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 38533454
2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
CID 118752966

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine (CID 97458886) is 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine is COc1ncccc1CN1CC[C@H]2[C@@H]1CCN2CCN(C)C.
What is the InChIKey of 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine?
The InChIKey is RHBSKZYEZKBUBK-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H28N4O/c1-19(2)11-12-20-9-6-16-15(20)7-10-21(16)13-14-5-4-8-18-17(14)22-3/h4-5,8,15-16H,6-7,9-13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine?
2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine has a molecular weight of 304.44 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 97458886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).