(3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C18H32N4O3 — CID 50953556

IUPAC(3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCOCC(=O)N1C[C@H]2CNC[C@@]2(C(=O)NC(C)(C)CN2CCCC2)C1
InChIInChI=1S/C18H32N4O3/c1-17(2,12-21-6-4-5-7-21)20-16(24)18-11-19-8-14(18)9-22(13-18)15(23)10-25-3/h14,19H,4-13H2,1-3H3,(H,20,24)/t14-,18-/m1/s1
InChIKeyMTNDIDHWDSYUMH-RDTXWAMCSA-N
MW352.48 g/mol
LogP-0.33
Rot. Bonds6

About (3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50953556) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50953556
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Name(3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCOCC(=O)N1C[C@H]2CNC[C@@]2(C(=O)NC(C)(C)CN2CCCC2)C1
InChIInChI=1S/C18H32N4O3/c1-17(2,12-21-6-4-5-7-21)20-16(24)18-11-19-8-14(18)9-22(13-18)15(23)10-25-3/h14,19H,4-13H2,1-3H3,(H,20,24)/t14-,18-/m1/s1
InChIKeyMTNDIDHWDSYUMH-RDTXWAMCSA-N
XLogP-0.33
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR*,6aR*)-2-(methoxyacetyl)-N-methyl-N-(3-methylbutyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 50952816
(3aR*,6aR*)-2-(methoxyacetyl)-3a-[(4-propyl-1,4-diazepan-1-yl)carbonyl]octahydropyrrolo[3,4-c]pyrrole
CID 50963814
(3aR*,6aR*)-2-(methoxyacetyl)-3a-[(4-propylpiperazin-1-yl)carbonyl]octahydropyrrolo[3,4-c]pyrrole
CID 50974265
(3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-(1,1-dimethyl-2-morpholin-4-ylethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 50980850

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50953556) is (3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is COCC(=O)N1C[C@H]2CNC[C@@]2(C(=O)NC(C)(C)CN2CCCC2)C1.
What is the InChIKey of (3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is MTNDIDHWDSYUMH-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-17(2,12-21-6-4-5-7-21)20-16(24)18-11-19-8-14(18)9-22(13-18)15(23)10-25-3/h14,19H,4-13H2,1-3H3,(H,20,24)/t14-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 352.48 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-methoxyacetyl)-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50953556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).