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

C20H24N2O2S — CID 97421486

IUPAC[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CCC[C@@]3(COCc3cccnc3)C2)s1
InChIInChI=1S/C20H24N2O2S/c1-15-6-7-18(25-15)19(23)22-11-17-5-2-8-20(17,13-22)14-24-12-16-4-3-9-21-10-16/h3-4,6-7,9-10,17H,2,5,8,11-14H2,1H3/t17-,20+/m1/s1
InChIKeyBZHVPAMWDHQPQR-XLIONFOSSA-N
MW356.49 g/mol
LogP3.91
Rot. Bonds5

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

[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 97421486) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID97421486
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CCC[C@@]3(COCc3cccnc3)C2)s1
InChIInChI=1S/C20H24N2O2S/c1-15-6-7-18(25-15)19(23)22-11-17-5-2-8-20(17,13-22)14-24-12-16-4-3-9-21-10-16/h3-4,6-7,9-10,17H,2,5,8,11-14H2,1H3/t17-,20+/m1/s1
InChIKeyBZHVPAMWDHQPQR-XLIONFOSSA-N
XLogP3.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone (CID 97421486) is [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2C[C@H]3CCC[C@@]3(COCc3cccnc3)C2)s1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is BZHVPAMWDHQPQR-XLIONFOSSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-15-6-7-18(25-15)19(23)22-11-17-5-2-8-20(17,13-22)14-24-12-16-4-3-9-21-10-16/h3-4,6-7,9-10,17H,2,5,8,11-14H2,1H3/t17-,20+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 356.49 g/mol, XLogP of 3.91, 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-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97421486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).