[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone

C21H25N3O2 — CID 97421539

IUPAC[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CCC[C@@]3(COCc3ccncc3)C2)cn1
InChIInChI=1S/C21H25N3O2/c1-16-4-5-18(11-23-16)20(25)24-12-19-3-2-8-21(19,14-24)15-26-13-17-6-9-22-10-7-17/h4-7,9-11,19H,2-3,8,12-15H2,1H3/t19-,21+/m1/s1
InChIKeyJDLZXLJVZYMBQY-CTNGQTDRSA-N
MW351.45 g/mol
LogP3.24
Rot. Bonds5

About [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone

[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 97421539) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID97421539
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CCC[C@@]3(COCc3ccncc3)C2)cn1
InChIInChI=1S/C21H25N3O2/c1-16-4-5-18(11-23-16)20(25)24-12-19-3-2-8-21(19,14-24)15-26-13-17-6-9-22-10-7-17/h4-7,9-11,19H,2-3,8,12-15H2,1H3/t19-,21+/m1/s1
InChIKeyJDLZXLJVZYMBQY-CTNGQTDRSA-N
XLogP3.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone (CID 97421539) is [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2C[C@H]3CCC[C@@]3(COCc3ccncc3)C2)cn1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is JDLZXLJVZYMBQY-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-4-5-18(11-23-16)20(25)24-12-19-3-2-8-21(19,14-24)15-26-13-17-6-9-22-10-7-17/h4-7,9-11,19H,2-3,8,12-15H2,1H3/t19-,21+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone?
[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 351.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 97421539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).