(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H27N3O — CID 118721308

IUPAC(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1
InChIInChI=1S/C18H27N3O/c1-20-9-15-11-21(12-16(15)10-20)17-5-14(7-19-8-17)18-6-13(18)3-4-22-2/h5,7-8,13,15-16,18H,3-4,6,9-12H2,1-2H3/t13-,15-,16+,18-/m0/s1
InChIKeyNYGXGWNSUDZHOQ-SCNOPHJPSA-N
MW301.43 g/mol
LogP2.22
Rot. Bonds5

About (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118721308) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118721308
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1
InChIInChI=1S/C18H27N3O/c1-20-9-15-11-21(12-16(15)10-20)17-5-14(7-19-8-17)18-6-13(18)3-4-22-2/h5,7-8,13,15-16,18H,3-4,6,9-12H2,1-2H3/t13-,15-,16+,18-/m0/s1
InChIKeyNYGXGWNSUDZHOQ-SCNOPHJPSA-N
XLogP2.22
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118721308) is (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1.
What is the InChIKey of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NYGXGWNSUDZHOQ-SCNOPHJPSA-N. The full InChI is InChI=1S/C18H27N3O/c1-20-9-15-11-21(12-16(15)10-20)17-5-14(7-19-8-17)18-6-13(18)3-4-22-2/h5,7-8,13,15-16,18H,3-4,6,9-12H2,1-2H3/t13-,15-,16+,18-/m0/s1.
What are the key properties of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 301.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118721308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).