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

C22H26N2O2 — CID 97421540

IUPAC1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1
InChIInChI=1S/C22H26N2O2/c25-21(13-18-5-2-1-3-6-18)24-14-20-7-4-10-22(20,16-24)17-26-15-19-8-11-23-12-9-19/h1-3,5-6,8-9,11-12,20H,4,7,10,13-17H2/t20-,22+/m1/s1
InChIKeyHDQIKFBPIJIIDC-IRLDBZIGSA-N
MW350.46 g/mol
LogP3.47
Rot. Bonds6

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

1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone (PubChem CID 97421540) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
PubChem CID97421540
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1
InChIInChI=1S/C22H26N2O2/c25-21(13-18-5-2-1-3-6-18)24-14-20-7-4-10-22(20,16-24)17-26-15-19-8-11-23-12-9-19/h1-3,5-6,8-9,11-12,20H,4,7,10,13-17H2/t20-,22+/m1/s1
InChIKeyHDQIKFBPIJIIDC-IRLDBZIGSA-N
XLogP3.47
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

Related Compounds

1-[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124791486
1-[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124794951
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
CID 127022100
1-[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 97477734
(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 124788929
(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97474426
1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone
CID 97421576
1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 155825353
(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835425
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 97421490
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023903
2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 155830598

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone (CID 97421540) is 1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1.
What is the InChIKey of 1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone?
The InChIKey is HDQIKFBPIJIIDC-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-21(13-18-5-2-1-3-6-18)24-14-20-7-4-10-22(20,16-24)17-26-15-19-8-11-23-12-9-19/h1-3,5-6,8-9,11-12,20H,4,7,10,13-17H2/t20-,22+/m1/s1.
What are the key properties of 1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone?
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone has a molecular weight of 350.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone is sourced from PubChem (CID 97421540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).