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

C17H25N3O — CID 118721307

IUPAC(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C17H25N3O/c1-21-3-2-12-5-17(12)13-4-16(9-19-6-13)20-10-14-7-18-8-15(14)11-20/h4,6,9,12,14-15,17-18H,2-3,5,7-8,10-11H2,1H3/t12-,14-,15+,17-/m0/s1
InChIKeyZRUCSUZKLOXDQK-FAYQHZLMSA-N
MW287.41 g/mol
LogP1.88
Rot. Bonds5

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

(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 118721307) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID118721307
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C17H25N3O/c1-21-3-2-12-5-17(12)13-4-16(9-19-6-13)20-10-14-7-18-8-15(14)11-20/h4,6,9,12,14-15,17-18H,2-3,5,7-8,10-11H2,1H3/t12-,14-,15+,17-/m0/s1
InChIKeyZRUCSUZKLOXDQK-FAYQHZLMSA-N
XLogP1.88
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[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]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 118721307) is (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ZRUCSUZKLOXDQK-FAYQHZLMSA-N. The full InChI is InChI=1S/C17H25N3O/c1-21-3-2-12-5-17(12)13-4-16(9-19-6-13)20-10-14-7-18-8-15(14)11-20/h4,6,9,12,14-15,17-18H,2-3,5,7-8,10-11H2,1H3/t12-,14-,15+,17-/m0/s1.
What are the key properties of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 287.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 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]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118721307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).