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

C19H29N3OS — CID 98777362

IUPAC1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone
SMILESCN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]21
InChIInChI=1S/C19H29N3OS/c1-20-17(13-21-6-2-3-7-21)11-16-12-22(8-4-18(16)20)19(23)10-15-5-9-24-14-15/h5,9,14,16-18H,2-4,6-8,10-13H2,1H3/t16-,17+,18+/m1/s1
InChIKeyNJZUBTGEGZYJTM-SQNIBIBYSA-N
MW347.53 g/mol
LogP2.31
Rot. Bonds4

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

1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone (PubChem CID 98777362) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone
PubChem CID98777362
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone
SMILESCN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]21
InChIInChI=1S/C19H29N3OS/c1-20-17(13-21-6-2-3-7-21)11-16-12-22(8-4-18(16)20)19(23)10-15-5-9-24-14-15/h5,9,14,16-18H,2-4,6-8,10-13H2,1H3/t16-,17+,18+/m1/s1
InChIKeyNJZUBTGEGZYJTM-SQNIBIBYSA-N
XLogP2.31
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone (CID 98777362) is 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone is CN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone?
The InChIKey is NJZUBTGEGZYJTM-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-20-17(13-21-6-2-3-7-21)11-16-12-22(8-4-18(16)20)19(23)10-15-5-9-24-14-15/h5,9,14,16-18H,2-4,6-8,10-13H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone?
1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone has a molecular weight of 347.53 g/mol, XLogP of 2.31, 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)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 98777362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).