(3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C18H26N4O3 — CID 50956233

IUPAC(3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)[C@@]12CNC[C@@H]1CN(C(=O)COC)C2
InChIInChI=1S/C18H26N4O3/c1-3-21(9-14-4-6-19-7-5-14)17(24)18-12-20-8-15(18)10-22(13-18)16(23)11-25-2/h4-7,15,20H,3,8-13H2,1-2H3/t15-,18-/m1/s1
InChIKeySPLPUENMZQPYAK-CRAIPNDOSA-N
MW346.43 g/mol
LogP0.12
Rot. Bonds6

About (3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50956233) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50956233
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)[C@@]12CNC[C@@H]1CN(C(=O)COC)C2
InChIInChI=1S/C18H26N4O3/c1-3-21(9-14-4-6-19-7-5-14)17(24)18-12-20-8-15(18)10-22(13-18)16(23)11-25-2/h4-7,15,20H,3,8-13H2,1-2H3/t15-,18-/m1/s1
InChIKeySPLPUENMZQPYAK-CRAIPNDOSA-N
XLogP0.12
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133130655
1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 50958213
1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 50963814
N,3-diethyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 63131555
1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 138386665
(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893818
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 91765635
2-[1-[ethyl(pyridin-4-ylmethyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683024
N-ethyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 54873767
1-[ethyl(pyridin-4-ylmethyl)amino]-3-methoxypropan-2-one
CID 107507295
(3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50961222
(3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118603

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50956233) is (3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is CCN(Cc1ccncc1)C(=O)[C@@]12CNC[C@@H]1CN(C(=O)COC)C2.
What is the InChIKey of (3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is SPLPUENMZQPYAK-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-3-21(9-14-4-6-19-7-5-14)17(24)18-12-20-8-15(18)10-22(13-18)16(23)11-25-2/h4-7,15,20H,3,8-13H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of (3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50956233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).