(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

C16H23N3O2 — CID 97421606

IUPAC(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1
InChIInChI=1S/C16H23N3O2/c1-18(2)15(20)19-10-13-6-5-8-16(13,11-19)12-21-14-7-3-4-9-17-14/h3-4,7,9,13H,5-6,8,10-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyOPYTUTNVGIQFHA-CJNGLKHVSA-N
MW289.38 g/mol
LogP2.24
Rot. Bonds3

About (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 97421606) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID97421606
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1
InChIInChI=1S/C16H23N3O2/c1-18(2)15(20)19-10-13-6-5-8-16(13,11-19)12-21-14-7-3-4-9-17-14/h3-4,7,9,13H,5-6,8,10-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyOPYTUTNVGIQFHA-CJNGLKHVSA-N
XLogP2.24
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 97421606) is (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is CN(C)C(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1.
What is the InChIKey of (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is OPYTUTNVGIQFHA-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18(2)15(20)19-10-13-6-5-8-16(13,11-19)12-21-14-7-3-4-9-17-14/h3-4,7,9,13H,5-6,8,10-12H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 289.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 97421606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).