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

C22H26N2O2 — CID 97477990

IUPAC[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C22H26N2O2/c1-17-7-2-3-10-20(17)21(25)24-13-18-8-6-11-22(18,15-24)16-26-14-19-9-4-5-12-23-19/h2-5,7,9-10,12,18H,6,8,11,13-16H2,1H3/t18-,22+/m1/s1
InChIKeyJFTLEEWDQYFCDJ-GCJKJVERSA-N
MW350.46 g/mol
LogP3.85
Rot. Bonds5

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

[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone (PubChem CID 97477990) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
PubChem CID97477990
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C22H26N2O2/c1-17-7-2-3-10-20(17)21(25)24-13-18-8-6-11-22(18,15-24)16-26-14-19-9-4-5-12-23-19/h2-5,7,9-10,12,18H,6,8,11,13-16H2,1H3/t18-,22+/m1/s1
InChIKeyJFTLEEWDQYFCDJ-GCJKJVERSA-N
XLogP3.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 97423254
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 97477185
1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone
CID 97421576
[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
CID 97421425
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421260
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 97421592
[(4aS,8aS)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97364180
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 97421226
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone
CID 97421596
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 97421228
[(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
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone
CID 97423207

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone (CID 97477990) is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone?
The InChIKey is JFTLEEWDQYFCDJ-GCJKJVERSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17-7-2-3-10-20(17)21(25)24-13-18-8-6-11-22(18,15-24)16-26-14-19-9-4-5-12-23-19/h2-5,7,9-10,12,18H,6,8,11,13-16H2,1H3/t18-,22+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone?
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone has a molecular weight of 350.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 97477990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).