1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone

C17H27N3OS — CID 98777342

IUPAC1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCN(C)C[C@@H]1C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2N1C
InChIInChI=1S/C17H27N3OS/c1-18(2)12-14-9-13-11-20(7-6-16(13)19(14)3)17(21)10-15-5-4-8-22-15/h4-5,8,13-14,16H,6-7,9-12H2,1-3H3/t13-,14+,16+/m1/s1
InChIKeyKWABWFTXHCBDCL-YCPHGPKFSA-N
MW321.49 g/mol
LogP1.77
Rot. Bonds4

About 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone

1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone (PubChem CID 98777342) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
PubChem CID98777342
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCN(C)C[C@@H]1C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2N1C
InChIInChI=1S/C17H27N3OS/c1-18(2)12-14-9-13-11-20(7-6-16(13)19(14)3)17(21)10-15-5-4-8-22-15/h4-5,8,13-14,16H,6-7,9-12H2,1-3H3/t13-,14+,16+/m1/s1
InChIKeyKWABWFTXHCBDCL-YCPHGPKFSA-N
XLogP1.77
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone (CID 98777342) is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone is CN(C)C[C@@H]1C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2N1C.
What is the InChIKey of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The InChIKey is KWABWFTXHCBDCL-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-18(2)12-14-9-13-11-20(7-6-16(13)19(14)3)17(21)10-15-5-4-8-22-15/h4-5,8,13-14,16H,6-7,9-12H2,1-3H3/t13-,14+,16+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone has a molecular weight of 321.49 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 98777342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).