(3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide

C21H29N5O4 — CID 146068666

IUPAC(3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESCCCNC(=O)N1C[C@@H]2CN(C(=O)c3cc(C)oc3C)CC[C@]2(c2nnc(C)o2)C1
InChIInChI=1S/C21H29N5O4/c1-5-7-22-20(28)26-11-16-10-25(18(27)17-9-13(2)29-14(17)3)8-6-21(16,12-26)19-24-23-15(4)30-19/h9,16H,5-8,10-12H2,1-4H3,(H,22,28)/t16-,21-/m0/s1
InChIKeyBREAZIGZEIEJHL-KKSFZXQISA-N
MW415.49 g/mol
LogP2.42
Rot. Bonds4

About (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide

(3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 146068666) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID146068666
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name(3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESCCCNC(=O)N1C[C@@H]2CN(C(=O)c3cc(C)oc3C)CC[C@]2(c2nnc(C)o2)C1
InChIInChI=1S/C21H29N5O4/c1-5-7-22-20(28)26-11-16-10-25(18(27)17-9-13(2)29-14(17)3)8-6-21(16,12-26)19-24-23-15(4)30-19/h9,16H,5-8,10-12H2,1-4H3,(H,22,28)/t16-,21-/m0/s1
InChIKeyBREAZIGZEIEJHL-KKSFZXQISA-N
XLogP2.42
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 146068666) is (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide is CCCNC(=O)N1C[C@@H]2CN(C(=O)c3cc(C)oc3C)CC[C@]2(c2nnc(C)o2)C1.
What is the InChIKey of (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is BREAZIGZEIEJHL-KKSFZXQISA-N. The full InChI is InChI=1S/C21H29N5O4/c1-5-7-22-20(28)26-11-16-10-25(18(27)17-9-13(2)29-14(17)3)8-6-21(16,12-26)19-24-23-15(4)30-19/h9,16H,5-8,10-12H2,1-4H3,(H,22,28)/t16-,21-/m0/s1.
What are the key properties of (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide?
(3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(2,5-dimethylfuran-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 146068666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).